Datasets:
atomgptlab
/
ramangpt_dft

Dataset card Data Studio Files
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Below is a description of a material.
The chemical formula is: MgO2. The Raman spectrum shows main peaks at: 231.4cm-1(0.16), 326.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-2589
231.4cm-1(0.16), 326.9cm-1(1.0)
4.84 4.84 4.84 90 90 90 O 0.911 0.589 0.411 O 0.589 0.411 0.911 O 0.411 0.911 0.589 O 0.089 0.089 0.089 O 0.911 0.911 0.911 O 0.589 0.089 0.411 O 0.411 0.589 0.089 O 0.089 0.411 0.589 Mg 0.500 0.000 0.000 Mg 0.000 0.000 0.500 Mg 0.000 0.500 0.000 Mg 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: Ca2BiAsO6. The Raman spectrum shows main peaks at: 135.9cm-1(0.06), 188.4cm-1(0.03), 279.1cm-1(0.08), 355.5cm-1(0.17), 403.3cm-1(0.04), 522.6cm-1(0.36), 727.9cm-1(0.1), 751.8cm-1(0.44), 770.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom type...
mp-557070
135.9cm-1(0.06), 188.4cm-1(0.03), 279.1cm-1(0.08), 355.5cm-1(0.17), 403.3cm-1(0.04), 522.6cm-1(0.36), 727.9cm-1(0.1), 751.8cm-1(0.44), 770.9cm-1(1.0)
7.36 7.36 5.54 90 90 106 Ca 0.908 0.698 0.237 Ca 0.302 0.092 0.237 Ca 0.698 0.908 0.737 Ca 0.092 0.302 0.737 Bi 0.592 0.408 0.751 Bi 0.408 0.592 0.251 As 0.817 0.183 0.194 As 0.183 0.817 0.694 O 0.658 0.650 0.491 O 0.911 0.403 0.077 O 0.403 0.911 0.577 O 0.350 0.342 0.491 O 0.187 0.813 0.000 O 0.342 0.350 0.991 O 0.813...
Below is a description of a material.
The chemical formula is: KPrS2. The Raman spectrum shows main peaks at: 207.5cm-1(1.0), 250.5cm-1(0.32). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-15782
207.5cm-1(1.0), 250.5cm-1(0.32)
7.70 7.70 7.70 31 31 31 S 0.736 0.736 0.736 S 0.264 0.264 0.264 K 0.500 0.500 0.500 Pr -0.000 1.000 1.000
Below is a description of a material.
The chemical formula is: K2GeI6O18. The Raman spectrum shows main peaks at: 135.9cm-1(0.07), 183.7cm-1(0.16), 207.5cm-1(1.0), 241.0cm-1(0.14). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-560685
135.9cm-1(0.07), 183.7cm-1(0.16), 207.5cm-1(1.0), 241.0cm-1(0.14)
7.41 7.41 7.41 96 96 96 K 0.327 0.327 0.327 K 0.673 0.673 0.673 Ge 0.000 0.000 0.000 I 0.630 0.840 0.204 I 0.204 0.630 0.840 I 0.370 0.160 0.796 I 0.840 0.204 0.630 I 0.796 0.370 0.160 I 0.160 0.796 0.370 O 0.817 0.818 0.052 O 0.109 0.584 0.207 O 0.584 0.207 0.109 O 0.948 0.183 0.182 O 0.584 0.591 0.188 O 0.591 0.188 0...
Below is a description of a material.
The chemical formula is: FeBr2. The Raman spectrum shows main peaks at: 150.3cm-1(0.56), 188.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-22880
150.3cm-1(0.56), 188.4cm-1(1.0)
3.53 3.53 5.83 90 90 120 Fe 0.000 0.000 0.000 Br 0.667 0.333 0.782 Br 0.333 0.667 0.218
Below is a description of a material.
The chemical formula is: Ho3SiCuS7. The Raman spectrum shows main peaks at: 145.5cm-1(0.06), 178.9cm-1(0.12), 231.4cm-1(0.17), 279.1cm-1(0.06), 341.2cm-1(0.16), 393.7cm-1(1.0), 513.1cm-1(0.04), 560.8cm-1(0.04). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17486
145.5cm-1(0.06), 178.9cm-1(0.12), 231.4cm-1(0.17), 279.1cm-1(0.06), 341.2cm-1(0.16), 393.7cm-1(1.0), 513.1cm-1(0.04), 560.8cm-1(0.04)
9.71 9.71 5.58 90 90 120 Si 0.333 0.667 0.327 Si 0.667 0.333 0.827 S 0.418 0.521 0.479 S 0.582 0.479 0.979 S 0.521 0.103 0.979 S 0.103 0.582 0.479 S 0.095 0.260 0.219 S 0.835 0.095 0.719 S 0.897 0.418 0.979 S 0.479 0.897 0.479 S 0.333 0.667 0.950 S 0.667 0.333 0.450 S 0.905 0.740 0.719 S 0.165 0.905 0.219 S 0.740 0.835...
Below is a description of a material.
The chemical formula is: LiRhO2. The Raman spectrum shows main peaks at: 403.3cm-1(1.0), 455.8cm-1(0.13), 513.1cm-1(0.75). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-14476
403.3cm-1(1.0), 455.8cm-1(0.13), 513.1cm-1(0.75)
5.98 5.98 5.98 60 60 60 Li 0.625 0.125 0.125 Li 0.125 0.625 0.125 Li 0.125 0.125 0.125 Li 0.125 0.125 0.625 O 0.383 0.383 0.383 O 0.867 0.867 0.399 O 0.383 0.851 0.383 O 0.851 0.383 0.383 O 0.383 0.383 0.851 O 0.399 0.867 0.867 O 0.867 0.867 0.867 O 0.867 0.399 0.867 Rh 0.625 0.125 0.625 Rh 0.625 0.625 0.625 Rh 0.125 0...
Below is a description of a material.
The chemical formula is: K2H4Pt. The Raman spectrum shows main peaks at: 431.9cm-1(0.23), 446.2cm-1(0.26), 804.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-974713
431.9cm-1(0.23), 446.2cm-1(0.26), 804.3cm-1(1.0)
5.53 5.53 7.96 90 90 90 K 0.500 0.000 0.250 K 0.000 0.500 0.250 K 0.500 0.000 0.750 K 0.000 0.500 0.750 H 0.211 0.211 0.000 H 0.789 0.789 0.000 H 0.000 0.000 0.208 H 0.500 0.500 0.292 H 0.711 0.289 0.500 H 0.289 0.711 0.500 H 0.500 0.500 0.708 H 0.000 0.000 0.792 Pt 0.000 0.000 0.000 Pt 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: YbRbBr3. The Raman spectrum shows main peaks at: 54.8cm-1(0.2), 88.2cm-1(1.0), 135.9cm-1(0.44). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-571418
54.8cm-1(0.2), 88.2cm-1(1.0), 135.9cm-1(0.44)
7.90 11.03 7.66 90 90 90 Yb 0.000 0.500 0.500 Yb 0.000 0.000 0.500 Yb 0.500 0.500 0.000 Yb 0.500 0.000 0.000 Rb 0.558 0.750 0.483 Rb 0.442 0.250 0.517 Rb 0.942 0.250 0.983 Rb 0.058 0.750 0.017 Br 0.294 0.963 0.297 Br 0.011 0.250 0.429 Br 0.989 0.750 0.571 Br 0.511 0.250 0.071 Br 0.706 0.037 0.703 Br 0.206 0.037 0.797 B...
Below is a description of a material.
The chemical formula is: NaYGeO4. The Raman spectrum shows main peaks at: 169.3cm-1(0.17), 202.8cm-1(0.39), 241.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17394
169.3cm-1(0.17), 202.8cm-1(0.39), 241.0cm-1(1.0)
11.40 6.42 5.27 90 90 90 O 0.326 0.459 0.292 O 0.174 0.541 0.792 O 0.674 0.959 0.708 O 0.826 0.041 0.208 O 0.674 0.541 0.708 O 0.826 0.459 0.208 O 0.326 0.041 0.292 O 0.174 0.959 0.792 O 0.454 0.750 0.674 O 0.046 0.250 0.174 O 0.546 0.250 0.326 O 0.954 0.750 0.826 O 0.611 0.750 0.225 O 0.889 0.250 0.725 O 0.389 0.250 0...
Below is a description of a material.
The chemical formula is: Ba2CePtO6. The Raman spectrum shows main peaks at: 723.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-21879
723.1cm-1(1.0)
5.94 5.94 5.94 60 60 60 O 0.761 0.761 0.239 O 0.239 0.761 0.761 O 0.761 0.239 0.239 O 0.761 0.239 0.761 O 0.239 0.239 0.761 O 0.239 0.761 0.239 Ba 0.250 0.250 0.250 Ba 0.750 0.750 0.750 Ce 0.500 0.500 0.500 Pt 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: CsErS2. The Raman spectrum shows main peaks at: 212.3cm-1(1.0), 269.6cm-1(0.32). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-561751
212.3cm-1(1.0), 269.6cm-1(0.32)
8.25 8.25 8.25 28 28 28 Cs 0.000 0.000 0.000 Er 0.500 0.500 0.500 S 0.773 0.773 0.773 S 0.227 0.227 0.227
Below is a description of a material.
The chemical formula is: Zn2GeS4. The Raman spectrum shows main peaks at: 221.9cm-1(0.37), 255.3cm-1(0.13), 355.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-675748
221.9cm-1(0.37), 255.3cm-1(0.13), 355.5cm-1(1.0)
6.26 6.26 6.26 129 129 74 Zn 0.750 0.250 0.500 Zn 0.250 0.750 0.500 Ge 0.500 0.500 0.000 S 0.634 0.634 0.500 S 0.134 0.134 0.500 S 0.366 0.866 1.000 S 0.866 0.366 1.000
Below is a description of a material.
The chemical formula is: HgIBr. The Raman spectrum shows main peaks at: 140.7cm-1(1.0), 207.5cm-1(0.11). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-570172
140.7cm-1(1.0), 207.5cm-1(0.11)
4.24 4.24 12.75 90 90 113 Hg 0.160 0.840 0.002 Hg 0.840 0.160 0.502 I 0.125 0.875 0.637 I 0.875 0.125 0.137 Br 0.425 0.575 0.873 Br 0.575 0.425 0.373
Below is a description of a material.
The chemical formula is: Rb3H5Pd. The Raman spectrum shows main peaks at: 307.8cm-1(0.13), 336.4cm-1(0.12), 718.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-643022
307.8cm-1(0.13), 336.4cm-1(0.12), 718.3cm-1(1.0)
7.59 7.59 5.92 90 90 90 Rb 0.500 0.500 0.000 Rb 0.000 0.000 0.000 Rb 0.685 0.185 0.500 Rb 0.315 0.815 0.500 Rb 0.815 0.685 0.500 Rb 0.185 0.315 0.500 H 0.500 0.500 0.500 H 0.000 0.000 0.500 H 0.110 0.610 0.806 H 0.890 0.390 0.806 H 0.390 0.110 0.806 H 0.610 0.890 0.806 H 0.890 0.390 0.194 H 0.110 0.610 0.194 H 0.610 0....
Below is a description of a material.
The chemical formula is: Na5InS4. The Raman spectrum shows main peaks at: 155.0cm-1(0.12), 174.1cm-1(0.07), 207.5cm-1(0.09), 241.0cm-1(0.09), 288.7cm-1(1.0), 298.2cm-1(0.85). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-29376
155.0cm-1(0.12), 174.1cm-1(0.07), 207.5cm-1(0.09), 241.0cm-1(0.09), 288.7cm-1(1.0), 298.2cm-1(0.85)
6.69 8.77 7.79 90 90 90 Na 0.658 0.520 0.665 Na 0.342 0.020 0.335 Na 0.342 0.480 0.335 Na 0.658 0.980 0.665 Na 0.975 0.250 0.525 Na 0.025 0.750 0.475 Na 0.671 0.250 0.161 Na 0.329 0.750 0.839 Na 0.000 0.000 0.000 Na 0.000 0.500 0.000 In 0.360 0.250 0.824 In 0.640 0.750 0.176 S 0.230 0.019 0.672 S 0.770 0.519 0.328 S 0....
Below is a description of a material.
The chemical formula is: SrAl2O4. The Raman spectrum shows main peaks at: 288.7cm-1(0.03), 417.6cm-1(1.0), 632.4cm-1(0.04), 694.5cm-1(0.05), 775.6cm-1(0.05). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-3094
288.7cm-1(0.03), 417.6cm-1(1.0), 632.4cm-1(0.04), 694.5cm-1(0.05), 775.6cm-1(0.05)
5.17 8.80 8.43 90 93 90 O 0.858 0.612 0.509 O 0.142 0.112 0.491 O 0.613 0.281 0.014 O 0.387 0.781 0.986 O 0.600 0.837 0.295 O 0.400 0.337 0.705 O 0.562 0.206 0.332 O 0.438 0.706 0.668 O 0.598 0.518 0.233 O 0.402 0.018 0.767 O 0.155 0.011 0.169 O 0.845 0.511 0.831 O 0.936 0.831 0.764 O 0.064 0.331 0.236 O 0.094 0.683 0....
Below is a description of a material.
The chemical formula is: Ga2HgSe4. The Raman spectrum shows main peaks at: 93.0cm-1(0.13), 135.9cm-1(1.0), 193.2cm-1(0.08), 226.6cm-1(0.22). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-4730
93.0cm-1(0.13), 135.9cm-1(1.0), 193.2cm-1(0.08), 226.6cm-1(0.22)
6.75 6.75 6.75 129 129 73 Ga 0.500 0.500 0.000 Ga 0.250 0.750 0.500 Se 0.861 0.397 0.976 Se 0.421 0.885 0.024 Se 0.115 0.139 0.536 Se 0.603 0.579 0.464 Hg 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: LaRhO3. The Raman spectrum shows main peaks at: 145.5cm-1(0.03), 231.4cm-1(0.17), 255.3cm-1(0.23), 279.1cm-1(0.43), 374.6cm-1(1.0), 422.4cm-1(0.69), 474.9cm-1(0.37), 536.9cm-1(0.24), 589.4cm-1(0.05). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-5163
145.5cm-1(0.03), 231.4cm-1(0.17), 255.3cm-1(0.23), 279.1cm-1(0.43), 374.6cm-1(1.0), 422.4cm-1(0.69), 474.9cm-1(0.37), 536.9cm-1(0.24), 589.4cm-1(0.05)
5.77 7.83 5.42 90 90 90 O 0.199 0.450 0.810 O 0.301 0.550 0.310 O 0.699 0.050 0.690 O 0.801 0.950 0.190 O 0.801 0.550 0.190 O 0.699 0.450 0.690 O 0.301 0.950 0.310 O 0.199 0.050 0.810 O 0.024 0.250 0.400 O 0.476 0.750 0.900 O 0.524 0.250 0.100 O 0.976 0.750 0.600 Rh 0.000 0.500 0.500 Rh 0.500 0.500 0.000 Rh 0.500 0.000...
Below is a description of a material.
The chemical formula is: In2HgSe4. The Raman spectrum shows main peaks at: 126.4cm-1(1.0), 164.6cm-1(0.21), 178.9cm-1(0.18). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-20731
126.4cm-1(1.0), 164.6cm-1(0.21), 178.9cm-1(0.18)
7.08 7.08 7.08 131 131 71 Se 0.087 0.578 0.946 Se 0.859 0.913 0.491 Se 0.422 0.368 0.509 Se 0.632 0.141 0.054 In 0.250 0.750 0.500 In 0.500 0.500 0.000 Hg 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: K2Na4Be2O5. The Raman spectrum shows main peaks at: 140.7cm-1(0.09), 212.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-14324
140.7cm-1(0.09), 212.3cm-1(1.0)
5.95 5.95 10.00 90 90 90 Be 0.687 0.687 0.500 Be 0.313 0.313 0.500 Be 0.813 0.187 0.000 Be 0.187 0.813 0.000 O 0.226 0.226 0.362 O 0.274 0.726 0.862 O 0.774 0.774 0.638 O 0.726 0.274 0.138 O 0.274 0.726 0.138 O 0.226 0.226 0.638 O 0.774 0.774 0.362 O 0.000 0.000 0.000 O 0.726 0.274 0.862 O 0.500 0.500 0.500 Na 0.500 0....
Below is a description of a material.
The chemical formula is: Rb3Sb2Au3. The Raman spectrum shows main peaks at: 69.1cm-1(0.06), 116.8cm-1(0.51), 164.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-9274
69.1cm-1(0.06), 116.8cm-1(0.51), 164.6cm-1(1.0)
8.15 8.15 8.15 46 46 46 Rb 0.500 0.500 0.500 Rb 0.081 0.081 0.081 Rb 0.919 0.919 0.919 Sb 0.754 0.754 0.754 Sb 0.246 0.246 0.246 Au 0.500 0.500 -0.000 Au 0.000 0.500 0.500 Au 0.500 1.000 0.500
Below is a description of a material.
The chemical formula is: RbAuO. The Raman spectrum shows main peaks at: 64.3cm-1(0.54), 93.0cm-1(0.83), 236.2cm-1(0.16), 508.3cm-1(1.0), 532.2cm-1(0.45), 551.3cm-1(0.4). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-10547
64.3cm-1(0.54), 93.0cm-1(0.83), 236.2cm-1(0.16), 508.3cm-1(1.0), 532.2cm-1(0.45), 551.3cm-1(0.4)
7.60 7.60 7.60 98 98 134 O 1.000 0.712 0.712 O 0.712 0.000 0.712 O 0.288 0.000 0.288 O 1.000 0.288 0.288 Rb 0.500 0.195 0.695 Rb 0.195 0.500 0.695 Rb 0.805 0.500 0.305 Rb 0.500 0.805 0.305 Au 0.851 0.851 0.703 Au 0.851 0.149 0.000 Au 0.149 0.851 0.000 Au 0.149 0.149 0.297
Below is a description of a material.
The chemical formula is: SrTeO4. The Raman spectrum shows main peaks at: 236.2cm-1(0.06), 408.0cm-1(0.05), 632.4cm-1(0.54), 713.6cm-1(0.05), 766.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-4274
236.2cm-1(0.06), 408.0cm-1(0.05), 632.4cm-1(0.54), 713.6cm-1(0.05), 766.1cm-1(1.0)
5.59 13.14 5.04 90 90 90 O 0.784 0.668 0.131 O 0.716 0.832 0.631 O 0.284 0.832 0.869 O 0.216 0.668 0.369 O 0.216 0.332 0.869 O 0.284 0.168 0.369 O 0.716 0.168 0.131 O 0.784 0.332 0.631 O 0.810 0.542 0.573 O 0.690 0.958 0.073 O 0.310 0.958 0.427 O 0.190 0.542 0.927 O 0.190 0.458 0.427 O 0.310 0.042 0.927 O 0.690 0.042 0...
Below is a description of a material.
The chemical formula is: LiTaSiO5. The Raman spectrum shows main peaks at: 116.8cm-1(0.04), 159.8cm-1(0.19), 193.2cm-1(0.1), 226.6cm-1(0.13), 255.3cm-1(0.18), 283.9cm-1(1.0), 307.8cm-1(0.33), 341.2cm-1(0.7). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-560297
116.8cm-1(0.04), 159.8cm-1(0.19), 193.2cm-1(0.1), 226.6cm-1(0.13), 255.3cm-1(0.18), 283.9cm-1(1.0), 307.8cm-1(0.33), 341.2cm-1(0.7)
7.45 7.91 7.47 90 119 90 Li 0.750 0.566 0.305 Li 0.250 0.434 0.695 Li 0.750 0.934 0.805 Li 0.250 0.066 0.195 Ta 0.749 0.259 0.006 Ta 0.749 0.241 0.506 Ta 0.251 0.741 0.994 Ta 0.251 0.759 0.494 Si 0.251 0.390 0.260 Si 0.251 0.110 0.760 Si 0.749 0.890 0.240 Si 0.749 0.610 0.740 O 0.443 0.243 0.854 O 0.249 0.673 0.747 O 0...
Below is a description of a material.
The chemical formula is: BeH8SO8. The Raman spectrum shows main peaks at: 202.8cm-1(0.02), 331.7cm-1(0.16), 498.7cm-1(0.21), 794.7cm-1(0.92), 804.3cm-1(1.0), 823.4cm-1(0.19), 871.1cm-1(0.15), 914.1cm-1(0.16), 952.3cm-1(0.17). Generate atomic structure description with lattice lengths, angles, coordinates and atom types...
mp-23996
202.8cm-1(0.02), 331.7cm-1(0.16), 498.7cm-1(0.21), 794.7cm-1(0.92), 804.3cm-1(1.0), 823.4cm-1(0.19), 871.1cm-1(0.15), 914.1cm-1(0.16), 952.3cm-1(0.17)
7.84 7.84 7.84 119 119 90 H 0.354 0.762 0.845 H 0.669 0.899 0.304 H 0.916 0.509 0.155 H 0.238 0.084 0.592 H 0.491 0.646 0.408 H 0.416 0.262 0.408 H 0.738 0.146 0.155 H 0.991 0.584 0.845 H 0.854 0.009 0.592 H 0.169 0.865 0.770 H 0.095 0.399 0.230 H 0.135 0.905 0.304 H 0.601 0.831 0.696 H 0.595 0.365 0.696 H 0.635 0.331 ...
Below is a description of a material.
The chemical formula is: BeSe. The Raman spectrum shows main peaks at: 508.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-1541
508.3cm-1(1.0)
3.63 3.63 3.63 60 60 60 Be 0.000 0.000 0.000 Se 0.750 0.750 0.750
Below is a description of a material.
The chemical formula is: Sr3AlO4F. The Raman spectrum shows main peaks at: 178.9cm-1(0.05), 236.2cm-1(0.05), 288.7cm-1(0.1), 403.3cm-1(0.08), 417.6cm-1(0.1), 474.9cm-1(0.06), 680.2cm-1(1.0), 737.4cm-1(0.27). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-15736
178.9cm-1(0.05), 236.2cm-1(0.05), 288.7cm-1(0.1), 403.3cm-1(0.08), 417.6cm-1(0.1), 474.9cm-1(0.06), 680.2cm-1(1.0), 737.4cm-1(0.27)
7.33 7.33 7.33 125 125 80 O 0.209 0.709 0.212 O 0.504 0.004 0.212 O 0.791 0.291 0.788 O 0.004 0.791 0.500 O 0.291 0.504 0.500 O 0.996 0.209 0.500 O 0.709 0.496 0.500 O 0.496 0.996 0.788 F 0.000 0.000 0.000 F 0.500 0.500 0.000 Al 0.250 0.750 0.500 Al 0.750 0.250 0.500 Sr 0.833 0.333 0.165 Sr 0.667 0.833 0.500 Sr 0.333 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-570781
107.3cm-1(1.0)
4.22 4.22 41.10 90 90 120 Cd 0.333 0.667 0.542 Cd 0.333 0.667 0.375 Cd 0.000 0.000 0.708 Cd 0.667 0.333 0.042 Cd 0.000 0.000 0.208 Cd 0.000 0.000 0.875 I 0.333 0.667 0.083 I 0.000 0.000 0.583 I 0.667 0.333 0.834 I 0.333 0.667 0.917 I 0.667 0.333 0.333 I 0.333 0.667 0.750 I 0.000 0.000 0.416 I 0.000 0.000 0.000 I 0.667 ...
Below is a description of a material.
The chemical formula is: TlCl. The Raman spectrum shows main peaks at: 54.8cm-1(0.17), 97.7cm-1(1.0), 112.1cm-1(0.8). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-571079
54.8cm-1(0.17), 97.7cm-1(1.0), 112.1cm-1(0.8)
6.26 6.26 4.66 90 90 141 Tl 0.611 0.389 0.250 Tl 0.389 0.611 0.750 Cl 0.140 0.860 0.750 Cl 0.860 0.140 0.250
Below is a description of a material.
The chemical formula is: CdPtF6. The Raman spectrum shows main peaks at: 183.7cm-1(0.04), 236.2cm-1(0.18), 570.4cm-1(0.73), 603.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-5858
183.7cm-1(0.04), 236.2cm-1(0.18), 570.4cm-1(0.73), 603.8cm-1(1.0)
5.69 5.69 5.69 53 53 53 F 0.109 0.433 0.723 F 0.433 0.723 0.109 F 0.277 0.891 0.567 F 0.567 0.277 0.891 F 0.891 0.567 0.277 F 0.723 0.109 0.433 Cd 0.000 0.000 0.000 Pt 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: Tm2MgSe4. The Raman spectrum shows main peaks at: 126.4cm-1(1.0), 155.0cm-1(0.27), 202.8cm-1(0.04), 260.1cm-1(0.11). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-15802
126.4cm-1(1.0), 155.0cm-1(0.27), 202.8cm-1(0.04), 260.1cm-1(0.11)
8.08 8.08 8.08 60 60 60 Mg 0.500 0.500 0.500 Mg 0.750 0.750 0.750 Se 0.880 0.880 0.880 Se 0.370 0.891 0.370 Se 0.370 0.370 0.370 Se 0.880 0.880 0.359 Se 0.880 0.359 0.880 Se 0.891 0.370 0.370 Se 0.370 0.370 0.891 Se 0.359 0.880 0.880 Tm 0.125 0.625 0.125 Tm 0.125 0.125 0.625 Tm 0.625 0.125 0.125 Tm 0.125 0.125 0.125
Below is a description of a material.
The chemical formula is: Li2ZrF6. The Raman spectrum shows main peaks at: 241.0cm-1(0.15), 288.7cm-1(0.13), 384.2cm-1(0.07), 575.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-4002
241.0cm-1(0.15), 288.7cm-1(0.13), 384.2cm-1(0.07), 575.1cm-1(1.0)
4.96 4.96 4.63 90 90 120 Li 0.667 0.333 0.500 Li 0.333 0.667 0.500 F 0.670 0.670 0.257 F 0.330 0.000 0.257 F 0.330 0.330 0.743 F 1.000 0.670 0.743 F 0.670 0.000 0.743 F 1.000 0.330 0.257 Zr 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: Ta3TeI7. The Raman spectrum shows main peaks at: 107.3cm-1(0.3), 140.7cm-1(0.13), 193.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-29117
107.3cm-1(0.3), 140.7cm-1(0.13), 193.2cm-1(1.0)
7.54 7.54 14.07 90 90 120 Te 0.000 0.000 0.899 Te 0.000 0.000 0.399 I 0.498 0.996 0.358 I 0.502 0.004 0.858 I 0.996 0.498 0.858 I 0.498 0.502 0.358 I 0.004 0.502 0.358 I 0.502 0.498 0.858 I 0.333 0.667 0.649 I 0.667 0.333 0.149 I 0.831 0.169 0.619 I 0.662 0.831 0.119 I 0.169 0.338 0.119 I 0.831 0.662 0.619 I 0.338 0.16...
Below is a description of a material.
The chemical formula is: SmPO4. The Raman spectrum shows main peaks at: 236.2cm-1(0.02), 403.3cm-1(0.07), 460.6cm-1(0.12), 603.8cm-1(0.03), 947.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-3831
236.2cm-1(0.02), 403.3cm-1(0.07), 460.6cm-1(0.12), 603.8cm-1(0.03), 947.5cm-1(1.0)
6.32 6.87 8.01 90 125 90 O 0.593 0.289 0.379 O 0.407 0.789 0.121 O 0.407 0.711 0.621 O 0.593 0.211 0.879 O 0.341 0.397 0.027 O 0.659 0.897 0.473 O 0.659 0.603 0.973 O 0.341 0.103 0.527 O 0.186 0.002 0.750 O 0.814 0.502 0.750 O 0.814 0.998 0.250 O 0.186 0.498 0.250 O 0.116 0.335 0.617 O 0.884 0.835 0.883 O 0.884 0.665 0...
Below is a description of a material.
The chemical formula is: IrCl3. The Raman spectrum shows main peaks at: 131.2cm-1(0.04), 159.8cm-1(0.12), 174.1cm-1(0.12), 307.8cm-1(0.93), 341.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-568208
131.2cm-1(0.04), 159.8cm-1(0.12), 174.1cm-1(0.12), 307.8cm-1(0.93), 341.2cm-1(1.0)
11.54 11.02 6.07 79 69 31 Ir 0.583 0.583 0.417 Ir 0.667 0.667 0.833 Ir 0.833 0.833 0.667 Ir 0.417 0.417 0.583 Cl 0.719 0.281 0.281 Cl 0.584 0.091 0.442 Cl 0.666 0.159 0.808 Cl 0.092 0.584 0.883 Cl 0.808 0.367 0.666 Cl 0.281 0.719 0.719 Cl 0.531 0.969 0.969 Cl 0.969 0.531 0.531 Cl 0.442 0.883 0.584 Cl 0.159 0.666 0.367 ...
Below is a description of a material.
The chemical formula is: SbPbClO2. The Raman spectrum shows main peaks at: 83.4cm-1(0.07), 116.8cm-1(0.08), 174.1cm-1(0.17), 212.3cm-1(1.0), 255.3cm-1(0.29), 417.6cm-1(0.08), 532.2cm-1(0.73). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23138
83.4cm-1(0.07), 116.8cm-1(0.08), 174.1cm-1(0.17), 212.3cm-1(1.0), 255.3cm-1(0.29), 417.6cm-1(0.08), 532.2cm-1(0.73)
6.66 6.66 5.44 90 90 130 O 0.228 0.228 0.500 O 0.772 0.772 0.000 O 0.772 0.772 0.500 O 0.228 0.228 0.000 Cl 0.256 0.744 0.750 Cl 0.744 0.256 0.250 Sb 0.082 0.918 0.250 Sb 0.918 0.082 0.750 Pb 0.380 0.620 0.250 Pb 0.620 0.380 0.750
Below is a description of a material.
The chemical formula is: Th3N4. The Raman spectrum shows main peaks at: 159.8cm-1(0.03), 303.0cm-1(0.21), 474.9cm-1(1.0), 508.3cm-1(0.68). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-467
159.8cm-1(0.03), 303.0cm-1(0.21), 474.9cm-1(1.0), 508.3cm-1(0.68)
9.25 9.25 9.25 24 24 24 N 0.868 0.868 0.868 N 0.132 0.132 0.132 N 0.623 0.623 0.623 N 0.377 0.377 0.377 Th 0.000 0.000 0.000 Th 0.778 0.778 0.778 Th 0.222 0.222 0.222
Below is a description of a material.
The chemical formula is: Tl3PSe4. 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-4160
64.3cm-1(1.0)
8.96 10.80 9.26 90 90 90 P 0.782 0.750 0.530 P 0.282 0.750 0.970 P 0.718 0.250 0.030 P 0.218 0.250 0.470 Se 0.344 0.419 0.533 Se 0.844 0.081 0.967 Se 0.156 0.581 0.033 Se 0.656 0.919 0.467 Se 0.656 0.581 0.467 Se 0.156 0.919 0.033 Se 0.844 0.419 0.967 Se 0.344 0.081 0.533 Se 0.193 0.250 0.230 Se 0.693 0.250 0.270 Se 0....
Below is a description of a material.
The chemical formula is: K2SnH12N6. The Raman spectrum shows main peaks at: 145.5cm-1(0.02), 245.7cm-1(0.1), 269.6cm-1(0.11), 350.8cm-1(0.18), 369.8cm-1(0.19), 417.6cm-1(0.09), 451.0cm-1(0.81), 632.4cm-1(1.0), 708.8cm-1(0.59), 742.2cm-1(0.54), 766.1cm-1(0.43). Generate atomic structure description with lattice lengths,...
mp-643371
145.5cm-1(0.02), 245.7cm-1(0.1), 269.6cm-1(0.11), 350.8cm-1(0.18), 369.8cm-1(0.19), 417.6cm-1(0.09), 451.0cm-1(0.81), 632.4cm-1(1.0), 708.8cm-1(0.59), 742.2cm-1(0.54), 766.1cm-1(0.43)
7.60 7.60 7.60 48 48 48 K 0.178 0.178 0.178 K 0.822 0.822 0.822 Sn 0.000 0.000 0.000 H 0.267 0.290 0.666 H 0.666 0.267 0.290 H 0.290 0.666 0.267 H 0.733 0.710 0.334 H 0.334 0.733 0.710 H 0.710 0.334 0.733 H 0.988 0.469 0.654 H 0.654 0.988 0.469 H 0.469 0.654 0.988 H 0.012 0.531 0.346 H 0.346 0.012 0.531 H 0.531 0.346 0...
Below is a description of a material.
The chemical formula is: Na5Zr2F13. The Raman spectrum shows main peaks at: 250.5cm-1(0.06), 322.1cm-1(0.08), 346.0cm-1(0.09), 513.1cm-1(0.15), 546.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-555272
250.5cm-1(0.06), 322.1cm-1(0.08), 346.0cm-1(0.09), 513.1cm-1(0.15), 546.5cm-1(1.0)
6.42 6.42 8.43 96 96 50 Na 0.336 0.336 0.572 Na 0.778 0.778 0.846 Na 0.500 0.500 0.000 Na 0.222 0.222 0.154 Na 0.664 0.664 0.428 Zr 0.927 0.927 0.256 Zr 0.073 0.073 0.744 F 0.419 0.944 0.643 F 0.701 0.176 0.750 F 0.944 0.419 0.643 F 0.092 0.640 0.070 F 0.299 0.824 0.250 F 0.581 0.056 0.357 F 0.056 0.581 0.357 F 0.640 0...
Below is a description of a material.
The chemical formula is: LaAlO3. The Raman spectrum shows main peaks at: 183.7cm-1(1.0), 465.3cm-1(0.08). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-2920
183.7cm-1(1.0), 465.3cm-1(0.08)
5.33 5.33 5.33 60 60 60 O 0.250 0.714 0.786 O 0.786 0.250 0.714 O 0.714 0.786 0.250 O 0.750 0.286 0.214 O 0.286 0.214 0.750 O 0.214 0.750 0.286 Al 0.500 0.500 0.500 Al 0.000 0.000 0.000 La 0.250 0.250 0.250 La 0.750 0.750 0.750
Below is a description of a material.
The chemical formula is: ZrBrN. The Raman spectrum shows main peaks at: 135.9cm-1(0.06), 198.0cm-1(0.06), 298.2cm-1(0.11), 431.9cm-1(1.0), 608.5cm-1(0.07), 642.0cm-1(0.21). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-570157
135.9cm-1(0.06), 198.0cm-1(0.06), 298.2cm-1(0.11), 431.9cm-1(1.0), 608.5cm-1(0.07), 642.0cm-1(0.21)
3.59 4.10 8.96 90 90 90 Zr 0.000 0.500 0.098 Zr 0.500 0.000 0.902 Br 0.000 0.000 0.670 Br 0.500 0.500 0.330 N 0.000 0.000 0.031 N 0.500 0.500 0.969
Below is a description of a material.
The chemical formula is: Sr3MgPtO6. The Raman spectrum shows main peaks at: 298.2cm-1(0.04), 326.9cm-1(0.11), 603.8cm-1(1.0), 618.1cm-1(0.65), 632.4cm-1(0.86). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-6064
298.2cm-1(0.04), 326.9cm-1(0.11), 603.8cm-1(1.0), 618.1cm-1(0.65), 632.4cm-1(0.86)
6.66 6.66 6.66 92 92 92 O 0.789 0.595 0.464 O 0.595 0.464 0.789 O 0.464 0.789 0.595 O 0.036 0.905 0.711 O 0.905 0.711 0.036 O 0.711 0.036 0.905 O 0.211 0.405 0.536 O 0.405 0.536 0.211 O 0.536 0.211 0.405 O 0.964 0.095 0.289 O 0.289 0.964 0.095 O 0.095 0.289 0.964 Mg 0.250 0.250 0.250 Mg 0.750 0.750 0.750 Sr 0.250 0.615...
Below is a description of a material.
The chemical formula is: ScBO3. The Raman spectrum shows main peaks at: 241.0cm-1(0.09), 384.2cm-1(1.0), 608.5cm-1(0.35), 909.3cm-1(0.17). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-8697
241.0cm-1(0.09), 384.2cm-1(1.0), 608.5cm-1(0.35), 909.3cm-1(0.17)
5.77 5.77 5.77 48 48 48 B 0.250 0.250 0.250 B 0.750 0.750 0.750 O 0.960 0.250 0.540 O 0.250 0.540 0.960 O 0.460 0.040 0.750 O 0.040 0.750 0.460 O 0.750 0.460 0.040 O 0.540 0.960 0.250 Sc 0.500 0.500 0.500 Sc 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: HoH2ClO2. The Raman spectrum shows main peaks at: 198.0cm-1(0.1), 322.1cm-1(0.07), 355.5cm-1(0.09), 379.4cm-1(0.13), 417.6cm-1(0.32), 436.7cm-1(0.08), 579.9cm-1(1.0), 732.7cm-1(0.2), 823.4cm-1(0.3). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-976713
198.0cm-1(0.1), 322.1cm-1(0.07), 355.5cm-1(0.09), 379.4cm-1(0.13), 417.6cm-1(0.32), 436.7cm-1(0.08), 579.9cm-1(1.0), 732.7cm-1(0.2), 823.4cm-1(0.3)
6.15 3.54 6.47 90 105 90 Ho 0.220 0.250 0.891 Ho 0.780 0.750 0.109 H 0.627 0.250 0.759 H 0.868 0.750 0.688 H 0.132 0.250 0.312 H 0.373 0.750 0.241 Cl 0.271 0.750 0.568 Cl 0.729 0.250 0.432 O 0.604 0.250 0.904 O 0.957 0.750 0.838 O 0.043 0.250 0.162 O 0.396 0.750 0.096
Below is a description of a material.
The chemical formula is: Na5NbO5. The Raman spectrum shows main peaks at: 178.9cm-1(0.07), 236.2cm-1(0.06), 269.6cm-1(0.04), 365.1cm-1(0.05), 503.5cm-1(0.11), 637.2cm-1(0.04), 727.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-5477
178.9cm-1(0.07), 236.2cm-1(0.06), 269.6cm-1(0.04), 365.1cm-1(0.05), 503.5cm-1(0.11), 637.2cm-1(0.04), 727.9cm-1(1.0)
6.00 6.00 10.04 98 98 116 O 0.095 0.905 0.750 O 0.905 0.095 0.250 O 0.962 0.304 0.618 O 0.696 0.038 0.882 O 0.810 0.595 0.104 O 0.405 0.190 0.396 O 0.190 0.405 0.896 O 0.595 0.810 0.604 O 0.038 0.696 0.382 O 0.304 0.962 0.118 Na 0.007 0.323 0.078 Na 0.677 0.993 0.422 Na 0.444 0.215 0.950 Na 0.785 0.556 0.550 Na 0.556 0...
Below is a description of a material.
The chemical formula is: Cs2AgAuCl6. The Raman spectrum shows main peaks at: 245.7cm-1(0.39), 307.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-567776
245.7cm-1(0.39), 307.8cm-1(1.0)
7.48 7.48 7.48 122 122 85 Cs 0.750 0.250 0.500 Cs 0.250 0.750 0.500 Ag 0.500 0.500 1.000 Au 0.000 0.000 0.000 Cl 0.285 0.285 -0.000 Cl 0.771 0.229 1.000 Cl 0.229 0.771 -0.000 Cl 0.771 0.771 0.541 Cl 0.715 0.715 1.000 Cl 0.229 0.229 0.459
Below is a description of a material.
The chemical formula is: Li4TiS4. The Raman spectrum shows main peaks at: 183.7cm-1(0.2), 198.0cm-1(0.21), 307.8cm-1(0.05), 393.7cm-1(1.0), 498.7cm-1(0.1). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-867699
183.7cm-1(0.2), 198.0cm-1(0.21), 307.8cm-1(0.05), 393.7cm-1(1.0), 498.7cm-1(0.1)
6.70 6.70 6.70 128 128 75 Li 0.500 0.000 0.500 Li 0.000 0.500 0.500 Li 0.284 0.284 1.000 Li 0.716 0.716 0.000 Ti 0.000 0.000 0.000 S 0.100 0.656 0.000 S 0.900 0.900 0.556 S 0.656 0.100 -0.000 S 0.344 0.344 0.444
Below is a description of a material.
The chemical formula is: BaHfP2O8. The Raman spectrum shows main peaks at: 131.2cm-1(0.04), 212.3cm-1(0.05), 331.7cm-1(0.3), 398.5cm-1(0.06), 436.7cm-1(0.16), 527.4cm-1(0.07), 565.6cm-1(0.05), 622.9cm-1(0.05), 957.0cm-1(0.77), 980.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinat...
mp-545548
131.2cm-1(0.04), 212.3cm-1(0.05), 331.7cm-1(0.3), 398.5cm-1(0.06), 436.7cm-1(0.16), 527.4cm-1(0.07), 565.6cm-1(0.05), 622.9cm-1(0.05), 957.0cm-1(0.77), 980.9cm-1(1.0)
5.05 5.05 7.84 92 92 63 O 0.224 0.700 0.688 O 0.776 0.776 0.414 O 0.687 0.687 0.095 O 0.313 0.313 0.905 O 0.224 0.224 0.586 O 0.700 0.224 0.688 O 0.300 0.776 0.312 O 0.776 0.300 0.312 P 0.639 0.639 0.279 P 0.361 0.361 0.721 Hf -0.000 -0.000 0.500 Ba 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: K2Zn3O4. The Raman spectrum shows main peaks at: 116.8cm-1(0.25), 164.6cm-1(0.2), 202.8cm-1(0.1), 221.9cm-1(0.2), 250.5cm-1(0.09), 307.8cm-1(0.23), 360.3cm-1(0.56), 403.3cm-1(0.63), 532.2cm-1(1.0), 556.0cm-1(0.43), 618.1cm-1(0.05). Generate atomic structure description with lattice lengths, ang...
mp-28371
116.8cm-1(0.25), 164.6cm-1(0.2), 202.8cm-1(0.1), 221.9cm-1(0.2), 250.5cm-1(0.09), 307.8cm-1(0.23), 360.3cm-1(0.56), 403.3cm-1(0.63), 532.2cm-1(1.0), 556.0cm-1(0.43), 618.1cm-1(0.05)
8.06 8.06 5.75 101 101 46 K 0.995 0.243 0.487 K 0.757 0.005 0.013 K 0.005 0.757 0.513 K 0.243 0.995 0.987 Zn 0.519 0.481 0.750 Zn 0.481 0.519 0.250 Zn 0.192 0.425 0.915 Zn 0.575 0.808 0.585 Zn 0.808 0.575 0.085 Zn 0.425 0.192 0.415 O 0.735 0.382 0.044 O 0.618 0.265 0.456 O 0.265 0.618 0.956 O 0.382 0.735 0.544 O 0.386 ...
Below is a description of a material.
The chemical formula is: La3CuSnS7. The Raman spectrum shows main peaks at: 193.2cm-1(0.23), 274.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-510566
193.2cm-1(0.23), 274.4cm-1(1.0)
10.23 10.23 5.96 90 90 120 La 0.223 0.867 0.245 La 0.867 0.644 0.745 La 0.356 0.223 0.745 La 0.644 0.777 0.245 La 0.133 0.356 0.245 La 0.777 0.133 0.745 Cu 0.000 0.000 0.276 Cu 0.000 0.000 0.776 Sn 0.333 0.667 0.669 Sn 0.667 0.333 0.169 S 0.333 0.667 0.064 S 0.667 0.333 0.564 S 0.905 0.750 0.265 S 0.750 0.844 0.765 S 0...
Below is a description of a material.
The chemical formula is: MgSeO4. The Raman spectrum shows main peaks at: 307.8cm-1(0.05), 336.4cm-1(0.05), 384.2cm-1(0.12), 799.5cm-1(0.79), 875.9cm-1(1.0), 909.3cm-1(0.11). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-560670
307.8cm-1(0.05), 336.4cm-1(0.05), 384.2cm-1(0.12), 799.5cm-1(0.79), 875.9cm-1(1.0), 909.3cm-1(0.11)
9.07 6.74 4.92 90 90 90 Mg 0.000 0.500 0.000 Mg 0.500 0.000 0.500 Mg 0.000 0.000 0.000 Mg 0.500 0.500 0.500 Se 0.819 0.250 0.477 Se 0.319 0.250 0.023 Se 0.181 0.750 0.523 Se 0.681 0.750 0.977 O 0.378 0.250 0.701 O 0.625 0.956 0.829 O 0.366 0.750 0.555 O 0.875 0.044 0.329 O 0.125 0.544 0.671 O 0.866 0.750 0.945 O 0.634 ...
Below is a description of a material.
The chemical formula is: SrGa2As2. The Raman spectrum shows main peaks at: 145.5cm-1(0.11), 174.1cm-1(0.07), 207.5cm-1(0.22), 226.6cm-1(0.21), 279.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-972120
145.5cm-1(0.11), 174.1cm-1(0.07), 207.5cm-1(0.22), 226.6cm-1(0.21), 279.1cm-1(1.0)
9.50 4.05 12.45 90 95 90 Sr 0.500 0.000 -0.000 Sr -0.000 0.000 0.500 Sr 0.800 0.500 0.224 Sr 0.200 0.500 0.776 Ga 0.196 0.500 0.325 Ga 0.600 0.000 0.446 Ga 0.804 0.500 0.675 Ga 0.394 0.500 0.219 Ga 0.606 0.500 0.781 Ga 0.108 0.000 0.063 Ga 0.892 0.000 0.937 Ga 0.400 0.000 0.554 As 0.053 0.000 0.258 As 0.552 0.000 0.245...
Below is a description of a material.
The chemical formula is: GeAs. The Raman spectrum shows main peaks at: 69.1cm-1(0.16), 97.7cm-1(0.1), 140.7cm-1(0.2), 164.6cm-1(0.15), 212.3cm-1(0.3), 245.7cm-1(1.0), 260.1cm-1(0.61), 293.5cm-1(0.29). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-9548
69.1cm-1(0.16), 97.7cm-1(0.1), 140.7cm-1(0.2), 164.6cm-1(0.15), 212.3cm-1(0.3), 245.7cm-1(1.0), 260.1cm-1(0.61), 293.5cm-1(0.29)
7.69 7.69 9.39 98 98 28 Ge 0.251 0.251 0.214 Ge 0.749 0.749 0.786 Ge 0.377 0.377 0.074 Ge 0.623 0.623 0.926 Ge 0.930 0.930 0.411 Ge 0.070 0.070 0.589 As 0.646 0.646 0.190 As 0.354 0.354 0.810 As 0.974 0.974 0.164 As 0.026 0.026 0.836 As 0.334 0.334 0.461 As 0.666 0.666 0.539
Below is a description of a material.
The chemical formula is: CsSiTe3. The Raman spectrum shows main peaks at: 88.2cm-1(0.13), 140.7cm-1(1.0), 288.7cm-1(0.05), 326.9cm-1(0.14), 360.3cm-1(0.32), 388.9cm-1(0.37). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-570957
88.2cm-1(0.13), 140.7cm-1(1.0), 288.7cm-1(0.05), 326.9cm-1(0.14), 360.3cm-1(0.32), 388.9cm-1(0.37)
8.03 8.03 13.31 95 95 116 Cs 0.778 0.282 0.192 Cs 0.345 0.526 0.413 Cs 0.282 0.778 0.692 Cs 0.526 0.345 0.913 Si 0.944 0.830 0.389 Si 0.101 0.941 0.130 Si 0.941 0.101 0.630 Si 0.830 0.944 0.889 Te 0.793 0.786 0.202 Te 0.324 0.847 0.224 Te 0.857 0.540 0.464 Te 0.304 0.036 0.417 Te 0.540 0.857 0.964 Te 0.235 0.287 0.132 ...
Below is a description of a material.
The chemical formula is: Li2PdO2. The Raman spectrum shows main peaks at: 322.1cm-1(0.15), 346.0cm-1(0.33), 508.3cm-1(0.21), 556.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7608
322.1cm-1(0.15), 346.0cm-1(0.33), 508.3cm-1(0.21), 556.0cm-1(1.0)
5.13 5.13 5.13 146 136 55 O 0.151 0.651 0.500 O 0.849 0.349 0.500 Pd 1.000 0.000 0.000 Li 0.696 0.696 0.000 Li 0.304 0.304 0.000
Below is a description of a material.
The chemical formula is: K2S3. The Raman spectrum shows main peaks at: 231.4cm-1(0.06), 431.9cm-1(0.5), 446.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7667
231.4cm-1(0.06), 431.9cm-1(0.5), 446.2cm-1(1.0)
6.19 6.19 7.33 90 90 108 S 0.607 0.929 0.503 S 0.393 0.071 0.003 S 0.071 0.393 0.503 S 0.929 0.607 0.003 S 0.203 0.797 0.841 S 0.797 0.203 0.341 K 0.580 0.420 0.659 K 0.420 0.580 0.159 K 0.103 0.897 0.386 K 0.897 0.103 0.886
Below is a description of a material.
The chemical formula is: K2PO4. The Raman spectrum shows main peaks at: 145.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-555840
145.5cm-1(1.0)
5.91 10.28 7.42 90 99 90 K 0.253 0.083 0.830 K 0.747 0.583 0.670 K 0.747 0.917 0.170 K 0.253 0.417 0.330 K 0.767 0.229 0.524 K 0.233 0.729 0.976 K 0.233 0.771 0.476 K 0.767 0.271 0.024 P 0.282 0.075 0.279 P 0.718 0.925 0.721 P 0.282 0.425 0.779 P 0.718 0.575 0.221 O 0.533 0.851 0.799 O 0.533 0.649 0.299 O 0.221 0.946 0...
Below is a description of a material.
The chemical formula is: Sc2CCl2. The Raman spectrum shows main peaks at: 198.0cm-1(0.09), 221.9cm-1(0.08), 417.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-28479
198.0cm-1(0.09), 221.9cm-1(0.08), 417.6cm-1(1.0)
3.40 3.40 9.24 90 90 120 C 0.000 0.000 0.500 Cl 0.667 0.333 0.811 Cl 0.333 0.667 0.189 Sc 0.667 0.333 0.368 Sc 0.333 0.667 0.632
Below is a description of a material.
The chemical formula is: K4BeAs2. The Raman spectrum shows main peaks at: 73.9cm-1(0.16), 112.1cm-1(0.23), 221.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-29584
73.9cm-1(0.16), 112.1cm-1(0.23), 221.9cm-1(1.0)
9.19 9.19 9.19 35 35 35 Be 0.000 0.000 0.000 K 0.376 0.376 0.376 K 0.624 0.624 0.624 K 0.791 0.791 0.791 K 0.209 0.209 0.209 As 0.080 0.080 0.080 As 0.920 0.920 0.920
Below is a description of a material.
The chemical formula is: Ba5Ta4O15. The Raman spectrum shows main peaks at: 303.0cm-1(0.16), 422.4cm-1(0.02), 560.8cm-1(0.08), 756.5cm-1(1.0), 847.2cm-1(0.16). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-504554
303.0cm-1(0.16), 422.4cm-1(0.02), 560.8cm-1(0.08), 756.5cm-1(1.0), 847.2cm-1(0.16)
5.78 5.78 11.82 90 90 120 Ba 0.000 0.000 0.000 Ba 0.333 0.667 0.788 Ba 0.667 0.333 0.212 Ba 0.333 0.667 0.432 Ba 0.667 0.333 0.568 Ta 0.000 0.000 0.686 Ta 0.000 0.000 0.314 Ta 0.333 0.667 0.104 Ta 0.667 0.333 0.896 O 0.500 0.000 0.000 O -0.000 0.500 0.000 O 0.500 0.500 0.000 O 0.168 0.832 0.191 O 0.168 0.336 0.191 O 0....
Below is a description of a material.
The chemical formula is: ThBr4. The Raman spectrum shows main peaks at: 116.8cm-1(0.26), 183.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23160
116.8cm-1(0.26), 183.7cm-1(1.0)
7.44 7.44 7.44 106 106 115 Br 0.675 0.489 0.814 Br 0.239 0.925 0.314 Br 0.511 0.325 0.186 Br 0.075 0.761 0.686 Br 0.075 0.390 0.314 Br 0.140 0.325 0.814 Br 0.675 0.860 0.186 Br 0.610 0.925 0.686 Th 0.000 0.000 0.000 Th 0.750 0.250 0.500
Below is a description of a material.
The chemical formula is: SrTa2Bi2O9. The Raman spectrum shows main peaks at: 78.6cm-1(0.04), 145.5cm-1(0.15), 159.8cm-1(0.15), 183.7cm-1(0.25), 193.2cm-1(0.27), 221.9cm-1(0.28), 283.9cm-1(0.05), 346.0cm-1(0.17), 408.0cm-1(0.07), 513.1cm-1(0.18), 536.9cm-1(0.1), 613.3cm-1(0.1), 656.3cm-1(1.0). Generate atomic structure ...
mp-559951
78.6cm-1(0.04), 145.5cm-1(0.15), 159.8cm-1(0.15), 183.7cm-1(0.25), 193.2cm-1(0.27), 221.9cm-1(0.28), 283.9cm-1(0.05), 346.0cm-1(0.17), 408.0cm-1(0.07), 513.1cm-1(0.18), 536.9cm-1(0.1), 613.3cm-1(0.1), 656.3cm-1(1.0)
5.52 12.80 12.80 155 90 90 Sr 0.000 0.022 0.022 Sr 0.500 0.522 0.522 Ta 0.504 0.099 0.930 Ta 0.496 0.930 0.099 Ta 0.996 0.599 0.430 Ta 0.004 0.430 0.599 Bi 0.972 0.135 0.735 Bi 0.028 0.735 0.135 Bi 0.472 0.235 0.635 Bi 0.528 0.635 0.235 O 0.451 0.872 0.190 O 0.260 0.463 0.967 O 0.740 0.967 0.463 O 0.049 0.372 0.690 O 0...
Below is a description of a material.
The chemical formula is: BaLiBO3. The Raman spectrum shows main peaks at: 198.0cm-1(0.1), 217.1cm-1(0.11), 241.0cm-1(0.07), 279.1cm-1(0.04), 460.6cm-1(0.03), 565.6cm-1(0.14), 727.9cm-1(0.05), 895.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-6499
198.0cm-1(0.1), 217.1cm-1(0.11), 241.0cm-1(0.07), 279.1cm-1(0.04), 460.6cm-1(0.03), 565.6cm-1(0.14), 727.9cm-1(0.05), 895.0cm-1(1.0)
6.44 7.10 7.37 90 117 90 Li 0.598 0.571 0.198 Li 0.402 0.071 0.302 Li 0.402 0.429 0.802 Li 0.598 0.929 0.698 B 0.288 0.337 0.083 B 0.712 0.837 0.417 B 0.712 0.663 0.917 B 0.288 0.163 0.583 O 0.856 0.819 0.977 O 0.514 0.838 0.226 O 0.486 0.162 0.774 O 0.514 0.662 0.726 O 0.759 0.997 0.538 O 0.241 0.497 0.962 O 0.241 0.0...
Below is a description of a material.
The chemical formula is: KCaF3. The Raman spectrum shows main peaks at: 88.2cm-1(0.12), 112.1cm-1(0.06), 135.9cm-1(0.15), 164.6cm-1(0.22), 221.9cm-1(0.62), 241.0cm-1(0.26), 341.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-643749
88.2cm-1(0.12), 112.1cm-1(0.06), 135.9cm-1(0.15), 164.6cm-1(0.22), 221.9cm-1(0.62), 241.0cm-1(0.26), 341.2cm-1(1.0)
6.12 8.70 6.21 90 90 90 K 0.990 0.250 0.538 K 0.010 0.750 0.462 K 0.510 0.250 0.038 K 0.490 0.750 0.962 Ca 0.000 0.500 1.000 Ca 0.000 0.000 0.000 Ca 0.500 0.500 0.500 Ca 0.500 -0.000 0.500 F 0.077 0.250 0.975 F 0.923 0.750 0.025 F 0.423 0.250 0.475 F 0.577 0.750 0.525 F 0.289 0.541 0.212 F 0.711 0.459 0.788 F 0.711 0.0...
Below is a description of a material.
The chemical formula is: CsB3O5. The Raman spectrum shows main peaks at: 69.1cm-1(0.05), 97.7cm-1(0.06), 193.2cm-1(0.1), 241.0cm-1(0.03), 322.1cm-1(0.42), 346.0cm-1(0.17), 427.1cm-1(0.07), 465.3cm-1(0.11), 527.4cm-1(0.04), 565.6cm-1(0.11), 637.2cm-1(0.04), 708.8cm-1(1.0), 866.3cm-1(0.04), 923.6cm-1(0.35), 947.5cm-1(0.3...
mp-3977
69.1cm-1(0.05), 97.7cm-1(0.06), 193.2cm-1(0.1), 241.0cm-1(0.03), 322.1cm-1(0.42), 346.0cm-1(0.17), 427.1cm-1(0.07), 465.3cm-1(0.11), 527.4cm-1(0.04), 565.6cm-1(0.11), 637.2cm-1(0.04), 708.8cm-1(1.0), 866.3cm-1(0.04), 923.6cm-1(0.35), 947.5cm-1(0.38)
5.80 8.40 10.04 90 90 90 B 0.073 0.648 0.643 B 0.573 0.852 0.357 B 0.927 0.148 0.857 B 0.427 0.352 0.143 B 0.034 0.429 0.805 B 0.534 0.071 0.195 B 0.269 0.877 0.535 B 0.769 0.623 0.465 B 0.731 0.377 0.965 B 0.231 0.123 0.035 B 0.966 0.929 0.695 B 0.466 0.571 0.305 O 0.173 0.533 0.737 O 0.738 0.219 0.934 O 0.762 0.781 0...
Below is a description of a material.
The chemical formula is: Sr2NdBiO6. The Raman spectrum shows main peaks at: 355.5cm-1(0.05), 513.1cm-1(0.07), 632.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23093
355.5cm-1(0.05), 513.1cm-1(0.07), 632.4cm-1(1.0)
5.95 6.13 10.35 90 124 90 O 0.767 0.807 0.054 O 0.233 0.307 0.446 O 0.233 0.193 0.946 O 0.767 0.693 0.554 O 0.871 0.285 0.060 O 0.129 0.785 0.440 O 0.129 0.715 0.940 O 0.871 0.215 0.560 O 0.657 0.457 0.263 O 0.343 0.957 0.237 O 0.343 0.543 0.737 O 0.657 0.043 0.763 Sr 0.236 0.951 0.751 Sr 0.764 0.451 0.749 Sr 0.764 0.0...
Below is a description of a material.
The chemical formula is: Tl4PbI6. The Raman spectrum shows main peaks at: 64.3cm-1(0.76), 93.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-29212
64.3cm-1(0.76), 93.0cm-1(1.0)
9.70 18.65 4.53 90 90 90 I 0.594 0.214 0.000 I 0.406 0.786 0.000 I 0.094 0.286 0.000 I 0.906 0.714 0.000 I 0.440 0.382 0.500 I 0.560 0.618 0.500 I 0.940 0.118 0.500 I 0.060 0.882 0.500 I 0.808 0.444 0.000 I 0.192 0.556 0.000 I 0.692 0.944 0.000 I 0.308 0.056 0.000 Tl 0.397 0.920 0.500 Tl 0.603 0.080 0.500 Tl 0.796 0.29...
Below is a description of a material.
The chemical formula is: Hg2IO. The Raman spectrum shows main peaks at: 83.4cm-1(0.1), 178.9cm-1(0.06), 241.0cm-1(0.08), 398.5cm-1(0.06), 460.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-28136
83.4cm-1(0.1), 178.9cm-1(0.06), 241.0cm-1(0.08), 398.5cm-1(0.06), 460.6cm-1(1.0)
9.56 9.56 6.64 100 100 43 Hg 0.092 0.761 0.721 Hg 0.239 0.908 0.779 Hg 0.908 0.239 0.279 Hg 0.761 0.092 0.221 Hg 0.151 0.343 0.721 Hg 0.657 0.849 0.779 Hg 0.849 0.657 0.279 Hg 0.343 0.151 0.221 I 0.783 0.444 0.813 I 0.556 0.217 0.687 I 0.217 0.556 0.187 I 0.444 0.783 0.313 O 0.949 0.658 0.661 O 0.342 0.051 0.839 O 0.05...
Below is a description of a material.
The chemical formula is: Ba2ZnGe2S6O. The Raman spectrum shows main peaks at: 159.8cm-1(0.08), 288.7cm-1(0.07), 369.8cm-1(1.0), 393.7cm-1(0.19), 431.9cm-1(0.1). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17244
159.8cm-1(0.08), 288.7cm-1(0.07), 369.8cm-1(1.0), 393.7cm-1(0.19), 431.9cm-1(0.1)
9.59 9.59 6.41 90 90 90 O 0.000 0.500 0.820 O 0.500 0.000 0.180 S 0.178 0.937 0.228 S 0.822 0.063 0.228 S 0.063 0.178 0.772 S 0.937 0.822 0.772 S 0.437 0.678 0.228 S 0.678 0.563 0.772 S 0.322 0.437 0.772 S 0.563 0.322 0.228 S 0.134 0.366 0.268 S 0.366 0.866 0.732 S 0.634 0.134 0.732 S 0.866 0.634 0.268 Zn 0.000 0.000 0...
Below is a description of a material.
The chemical formula is: F. The Raman spectrum shows main peaks at: 976.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-561203
976.1cm-1(1.0)
3.16 3.16 6.48 91 91 63 F 0.593 0.909 0.099 F 0.091 0.407 0.401 F 0.407 0.091 0.901 F 0.909 0.593 0.599
Below is a description of a material.
The chemical formula is: Na2SnF6. The Raman spectrum shows main peaks at: 226.6cm-1(0.04), 279.1cm-1(0.03), 460.6cm-1(0.06), 551.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-8081
226.6cm-1(0.04), 279.1cm-1(0.03), 460.6cm-1(0.06), 551.3cm-1(1.0)
5.08 5.08 10.16 90 90 90 F 0.723 0.723 0.000 F 0.777 0.223 0.500 F 0.223 0.777 0.500 F 0.277 0.277 0.000 F 0.686 0.686 0.355 F 0.314 0.314 0.355 F 0.314 0.314 0.645 F 0.186 0.814 0.145 F 0.814 0.186 0.145 F 0.814 0.186 0.855 F 0.186 0.814 0.855 F 0.686 0.686 0.645 Na 0.000 0.000 0.336 Na 0.500 0.500 0.836 Na 0.000 0.00...
Below is a description of a material.
The chemical formula is: K4Au6S5. The Raman spectrum shows main peaks at: 69.1cm-1(0.57), 135.9cm-1(0.11), 322.1cm-1(1.0), 346.0cm-1(0.55). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-29341
69.1cm-1(0.57), 135.9cm-1(0.11), 322.1cm-1(1.0), 346.0cm-1(0.55)
9.59 9.59 9.79 90 90 120 S 0.256 0.029 0.750 S 0.333 0.667 0.549 S 0.333 0.667 0.951 S 0.667 0.333 0.049 S 0.667 0.333 0.451 S 0.029 0.256 0.250 S 0.227 0.971 0.250 S 0.744 0.773 0.250 S 0.971 0.227 0.750 S 0.773 0.744 0.750 K 0.583 0.933 0.750 K 0.067 0.650 0.750 K 0.350 0.417 0.750 K 0.417 0.350 0.250 K 0.650 0.067 0...
Below is a description of a material.
The chemical formula is: Ba5Ho8Zn4O21. The Raman spectrum shows main peaks at: 112.1cm-1(0.11), 155.0cm-1(0.3), 183.7cm-1(1.0), 226.6cm-1(0.21). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-6795
112.1cm-1(0.11), 155.0cm-1(0.3), 183.7cm-1(1.0), 226.6cm-1(0.21)
10.05 10.05 10.05 94 94 147 O 0.494 0.900 0.890 O 0.604 0.494 0.594 O 0.900 0.010 0.406 O 0.010 0.604 0.110 O 0.506 0.100 0.110 O 0.396 0.506 0.406 O 0.100 0.990 0.594 O 0.990 0.396 0.890 O 0.299 0.073 0.871 O 0.428 0.299 0.226 O 0.073 0.202 0.774 O 0.202 0.428 0.129 O 0.701 0.927 0.129 O 0.572 0.701 0.774 O 0.927 0.79...
Below is a description of a material.
The chemical formula is: Cs3MgH5. The Raman spectrum shows main peaks at: 59.5cm-1(0.03), 135.9cm-1(0.24), 164.6cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23947
59.5cm-1(0.03), 135.9cm-1(0.24), 164.6cm-1(1.0)
8.15 8.15 12.59 90 90 90 H 0.000 0.500 0.750 H 0.500 0.000 0.750 H 0.500 0.000 0.250 H 0.000 0.500 0.250 H 0.372 0.629 0.589 H 0.628 0.371 0.589 H 0.629 0.372 0.911 H 0.129 0.128 0.589 H 0.871 0.872 0.589 H 0.128 0.129 0.911 H 0.872 0.871 0.911 H 0.371 0.628 0.911 H 0.128 0.871 0.411 H 0.872 0.129 0.411 H 0.871 0.128 0...
Below is a description of a material.
The chemical formula is: Bi2Te4Pb. The Raman spectrum shows main peaks at: 112.1cm-1(1.0), 140.7cm-1(0.44). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-676250
112.1cm-1(1.0), 140.7cm-1(0.44)
14.07 14.07 14.07 18 18 18 Bi 0.572 0.572 0.572 Bi 0.428 0.428 0.428 Te 0.865 0.865 0.865 Te 0.713 0.713 0.713 Te 0.287 0.287 0.287 Te 0.135 0.135 0.135 Pb 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: K2TeO3. The Raman spectrum shows main peaks at: 293.5cm-1(0.07), 699.2cm-1(0.33), 747.0cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-8724
293.5cm-1(0.07), 699.2cm-1(0.33), 747.0cm-1(1.0)
6.33 6.33 7.04 90 90 120 O 0.620 0.722 0.261 O 0.278 0.898 0.261 O 0.102 0.380 0.261 O 0.380 0.278 0.739 O 0.898 0.620 0.739 O 0.722 0.102 0.739 K 0.000 0.000 0.000 K 0.667 0.333 0.379 K 0.000 0.000 0.500 K 0.333 0.667 0.621 Te 0.333 0.667 0.138 Te 0.667 0.333 0.862
Below is a description of a material.
The chemical formula is: Tl3PbCl5. The Raman spectrum shows main peaks at: 69.1cm-1(0.29), 97.7cm-1(0.42), 131.2cm-1(0.27), 145.5cm-1(0.26), 155.0cm-1(0.21), 178.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-30519
69.1cm-1(0.29), 97.7cm-1(0.42), 131.2cm-1(0.27), 145.5cm-1(0.26), 155.0cm-1(0.21), 178.9cm-1(1.0)
8.31 8.31 14.49 90 90 90 Cl 0.517 0.192 0.606 Cl 0.808 0.517 0.856 Cl 0.192 0.483 0.356 Cl 0.483 0.808 0.106 Cl 0.484 0.372 0.008 Cl 0.628 0.484 0.258 Cl 0.372 0.516 0.758 Cl 0.516 0.628 0.508 Cl 0.956 0.202 0.706 Cl 0.798 0.956 0.956 Cl 0.202 0.044 0.456 Cl 0.044 0.798 0.206 Cl 0.332 0.985 0.852 Cl 0.015 0.332 0.102 C...
Below is a description of a material.
The chemical formula is: LiH2ClO. The Raman spectrum shows main peaks at: 131.2cm-1(0.04), 178.9cm-1(0.03), 250.5cm-1(0.06), 322.1cm-1(0.1), 608.5cm-1(0.61), 637.2cm-1(0.26), 794.7cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-760502
131.2cm-1(0.04), 178.9cm-1(0.03), 250.5cm-1(0.06), 322.1cm-1(0.1), 608.5cm-1(0.61), 637.2cm-1(0.26), 794.7cm-1(1.0)
5.34 5.34 7.51 90 90 89 Li 0.500 0.500 0.000 Li 0.500 0.500 0.500 Li 0.814 0.186 0.750 Li 0.186 0.814 0.250 H 0.716 0.078 0.075 H 0.716 0.078 0.425 H 0.078 0.716 0.575 H 0.078 0.716 0.925 H 0.922 0.284 0.075 H 0.284 0.922 0.575 H 0.922 0.284 0.425 H 0.284 0.922 0.925 Cl 0.230 0.293 0.250 Cl 0.293 0.230 0.750 Cl 0.770 0...
Below is a description of a material.
The chemical formula is: CdH2O2. The Raman spectrum shows main peaks at: 236.2cm-1(0.05), 379.4cm-1(0.66), 780.4cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-625565
236.2cm-1(0.05), 379.4cm-1(0.66), 780.4cm-1(1.0)
3.51 3.51 4.56 90 90 59 Cd 0.937 0.063 1.000 H 0.603 0.730 0.457 H 0.270 0.397 0.543 O 0.603 0.730 0.242 O 0.270 0.397 0.758
Below is a description of a material.
The chemical formula is: NaNO. The Raman spectrum shows main peaks at: 83.4cm-1(0.21), 131.2cm-1(0.4), 140.7cm-1(0.46), 183.7cm-1(0.62), 241.0cm-1(0.2), 255.3cm-1(0.2), 417.6cm-1(1.0), 618.1cm-1(0.25), 880.7cm-1(0.79). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-3967
83.4cm-1(0.21), 131.2cm-1(0.4), 140.7cm-1(0.46), 183.7cm-1(0.62), 241.0cm-1(0.2), 255.3cm-1(0.2), 417.6cm-1(1.0), 618.1cm-1(0.25), 880.7cm-1(0.79)
5.09 9.18 6.10 90 98 90 N 0.781 0.328 0.841 N 0.903 0.071 0.251 N 0.097 0.571 0.249 N 0.097 0.929 0.749 N 0.781 0.172 0.341 N 0.219 0.672 0.159 N 0.219 0.828 0.659 N 0.903 0.429 0.751 O 0.525 0.152 0.361 O 0.525 0.348 0.861 O 0.475 0.848 0.639 O 0.475 0.652 0.139 O 0.769 0.550 0.679 O 0.231 0.050 0.821 O 0.231 0.450 0....
Below is a description of a material.
The chemical formula is: Cs2Pd3Se4. The Raman spectrum shows main peaks at: 150.3cm-1(0.32), 169.3cm-1(0.35), 217.1cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-11694
150.3cm-1(0.32), 169.3cm-1(0.35), 217.1cm-1(1.0)
8.92 7.72 6.40 77 57 44 Cs 0.347 0.347 0.653 Cs 0.653 0.653 0.347 Pd 0.000 0.000 0.000 Pd -0.000 0.000 0.500 Pd 0.500 0.500 -0.000 Se 0.283 0.947 0.053 Se 0.717 0.053 0.947 Se 0.053 0.717 0.283 Se 0.947 0.283 0.717
Below is a description of a material.
The chemical formula is: CuI. The Raman spectrum shows main peaks at: 112.1cm-1(0.47), 126.4cm-1(0.25), 159.8cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-570136
112.1cm-1(0.47), 126.4cm-1(0.25), 159.8cm-1(1.0)
4.05 4.05 21.31 90 90 120 Cu 0.000 0.000 0.781 Cu 0.333 0.667 0.052 Cu 0.000 0.000 0.448 Cu 0.000 0.000 0.115 Cu 0.667 0.333 0.719 Cu 0.333 0.667 0.385 I 0.000 0.000 0.328 I 0.000 0.000 0.661 I 0.333 0.667 0.172 I 0.333 0.667 0.506 I 0.667 0.333 0.839 I 0.000 0.000 0.994
Below is a description of a material.
The chemical formula is: ZrBrN. The Raman spectrum shows main peaks at: 131.2cm-1(0.09), 169.3cm-1(0.15), 288.7cm-1(0.08), 579.9cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-541912
131.2cm-1(0.09), 169.3cm-1(0.15), 288.7cm-1(0.08), 579.9cm-1(1.0)
10.26 10.26 10.26 20 20 20 Zr 0.876 0.876 0.876 Zr 0.124 0.124 0.124 Br 0.608 0.608 0.608 Br 0.392 0.392 0.392 N 0.805 0.805 0.805 N 0.195 0.195 0.195
Below is a description of a material.
The chemical formula is: K2PtS2. The Raman spectrum shows main peaks at: 145.5cm-1(0.08), 303.0cm-1(0.31), 355.5cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-7928
145.5cm-1(0.08), 303.0cm-1(0.31), 355.5cm-1(1.0)
6.15 6.15 6.15 145 110 79 S 0.216 0.500 0.716 S 0.784 0.500 0.284 K 0.306 0.806 0.500 K 0.694 0.194 0.500 Pt 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: HgBr. The Raman spectrum shows main peaks at: 121.6cm-1(1.0), 207.5cm-1(0.23). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-23177
121.6cm-1(1.0), 207.5cm-1(0.23)
6.48 6.48 6.48 138 138 59 Br 0.345 0.345 0.000 Br 0.655 0.655 0.000 Hg 0.115 0.115 0.000 Hg 0.885 0.885 0.000
Below is a description of a material.
The chemical formula is: Ba3BPO7. The Raman spectrum shows main peaks at: 178.9cm-1(0.11), 384.2cm-1(0.12), 527.4cm-1(0.04), 570.4cm-1(0.05), 909.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-554479
178.9cm-1(0.11), 384.2cm-1(0.12), 527.4cm-1(0.04), 570.4cm-1(0.05), 909.3cm-1(1.0)
5.51 5.51 14.67 90 90 120 Ba 0.000 0.000 0.281 Ba 0.333 0.667 0.618 Ba 0.000 0.000 0.781 Ba 0.667 0.333 0.118 Ba 0.667 0.333 0.402 Ba 0.333 0.667 0.902 B 0.333 0.667 0.259 B 0.667 0.333 0.759 P 0.000 0.000 0.003 P 0.000 0.000 0.503 O 0.520 0.480 0.758 O 0.000 0.000 0.609 O 0.480 0.520 0.258 O 0.848 0.152 0.966 O 0.152 ...
Below is a description of a material.
The chemical formula is: Ba2PrNbO6. The Raman spectrum shows main peaks at: 121.6cm-1(0.18), 207.5cm-1(0.06), 331.7cm-1(0.14), 365.1cm-1(0.74), 532.2cm-1(0.51), 761.3cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-552176
121.6cm-1(0.18), 207.5cm-1(0.06), 331.7cm-1(0.14), 365.1cm-1(0.74), 532.2cm-1(0.51), 761.3cm-1(1.0)
6.05 6.05 6.05 60 60 60 O 0.329 0.210 0.725 O 0.210 0.725 0.329 O 0.725 0.329 0.210 O 0.671 0.790 0.275 O 0.275 0.671 0.790 O 0.790 0.275 0.671 Ba 0.748 0.748 0.748 Ba 0.252 0.252 0.252 Pr 0.000 0.000 0.000 Nb 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: YCuPbS3. The Raman spectrum shows main peaks at: 54.8cm-1(0.11), 93.0cm-1(0.17), 174.1cm-1(0.13), 226.6cm-1(0.62), 260.1cm-1(1.0), 279.1cm-1(0.26). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-542802
54.8cm-1(0.11), 93.0cm-1(0.17), 174.1cm-1(0.13), 226.6cm-1(0.62), 260.1cm-1(1.0), 279.1cm-1(0.26)
10.13 3.86 12.80 90 90 90 Y 0.519 0.750 0.741 Y 0.481 0.250 0.259 Y 0.019 0.750 0.759 Y 0.981 0.250 0.241 Cu 0.234 0.750 0.279 Cu 0.766 0.250 0.721 Cu 0.734 0.750 0.221 Cu 0.266 0.250 0.779 Pb 0.280 0.750 0.999 Pb 0.720 0.250 0.001 Pb 0.780 0.750 0.501 Pb 0.220 0.250 0.499 S 0.765 0.750 0.826 S 0.235 0.250 0.174 S 0.26...
Below is a description of a material.
The chemical formula is: CdSiP2. The Raman spectrum shows main peaks at: 88.2cm-1(0.16), 107.3cm-1(0.12), 150.3cm-1(0.31), 241.0cm-1(0.15), 283.9cm-1(0.32), 303.0cm-1(1.0), 446.2cm-1(0.07), 474.9cm-1(0.47). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-4666
88.2cm-1(0.16), 107.3cm-1(0.12), 150.3cm-1(0.31), 241.0cm-1(0.15), 283.9cm-1(0.32), 303.0cm-1(1.0), 446.2cm-1(0.07), 474.9cm-1(0.47)
6.59 6.59 6.59 129 129 74 Si 0.750 0.250 0.500 Si 0.000 0.000 1.000 P 0.375 0.332 0.457 P 0.082 0.625 0.957 P 0.875 0.918 0.543 P 0.668 0.125 0.043 Cd 0.500 0.500 1.000 Cd 0.250 0.750 0.500
Below is a description of a material.
The chemical formula is: KPrSiSe4. The Raman spectrum shows main peaks at: 135.9cm-1(0.12), 169.3cm-1(0.17), 226.6cm-1(1.0), 417.6cm-1(0.1), 446.2cm-1(0.29). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-13538
135.9cm-1(0.12), 169.3cm-1(0.17), 226.6cm-1(1.0), 417.6cm-1(0.1), 446.2cm-1(0.29)
6.71 6.94 9.03 90 108 90 Si 0.286 0.227 0.682 Si 0.714 0.727 0.318 K 0.238 0.705 0.935 K 0.762 0.205 0.065 Se 0.468 0.966 0.267 Se 0.911 0.728 0.157 Se 0.089 0.228 0.843 Se 0.512 0.456 0.282 Se 0.488 0.956 0.718 Se 0.910 0.775 0.571 Se 0.090 0.275 0.429 Se 0.532 0.466 0.733 Pr 0.272 0.696 0.450 Pr 0.728 0.196 0.550
Below is a description of a material.
The chemical formula is: NaAgO2. The Raman spectrum shows main peaks at: 465.3cm-1(0.12), 532.2cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-754326
465.3cm-1(0.12), 532.2cm-1(1.0)
3.55 3.55 6.22 116 116 49 Na 0.000 0.000 0.000 Ag 1.000 1.000 0.500 O 0.576 0.576 0.743 O 0.424 0.424 0.257
Below is a description of a material.
The chemical formula is: Rb3SmP2S8. The Raman spectrum shows main peaks at: 193.2cm-1(0.13), 241.0cm-1(0.12), 255.3cm-1(0.14), 293.5cm-1(1.0), 417.6cm-1(0.03), 517.8cm-1(0.25), 546.5cm-1(0.08). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-17894
193.2cm-1(0.13), 241.0cm-1(0.12), 255.3cm-1(0.14), 293.5cm-1(1.0), 417.6cm-1(0.03), 517.8cm-1(0.25), 546.5cm-1(0.08)
9.68 6.75 11.46 90 90 90 P 0.372 0.190 0.310 P 0.089 0.171 0.843 P 0.911 0.671 0.157 P 0.628 0.690 0.690 S 0.097 0.931 0.734 S 0.903 0.431 0.266 S 0.266 0.196 0.939 S 0.734 0.696 0.061 S 0.941 0.919 0.255 S 0.934 0.106 0.959 S 0.059 0.419 0.745 S 0.066 0.606 0.041 S 0.803 0.694 0.590 S 0.197 0.194 0.410 S 0.655 0.451 0...
Below is a description of a material.
The chemical formula is: Cs2Se5. The Raman spectrum shows main peaks at: 73.9cm-1(0.12), 107.3cm-1(0.1), 131.2cm-1(0.15), 207.5cm-1(1.0), 250.5cm-1(0.1), 269.6cm-1(0.18). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-541055
73.9cm-1(0.12), 107.3cm-1(0.1), 131.2cm-1(0.15), 207.5cm-1(1.0), 250.5cm-1(0.1), 269.6cm-1(0.18)
6.86 7.47 18.59 90 90 90 Cs 0.605 0.917 0.010 Cs 0.105 0.583 0.990 Cs 0.395 0.417 0.490 Cs 0.895 0.083 0.510 Cs 0.087 0.755 0.338 Cs 0.587 0.745 0.662 Cs 0.913 0.255 0.162 Cs 0.413 0.245 0.838 Se 0.596 0.423 0.018 Se 0.096 0.077 0.982 Se 0.404 0.923 0.482 Se 0.904 0.577 0.518 Se 0.427 0.386 0.127 Se 0.927 0.114 0.873 S...
Below is a description of a material.
The chemical formula is: SrSnP2O8. The Raman spectrum shows main peaks at: 159.8cm-1(0.03), 350.8cm-1(1.0), 398.5cm-1(0.15), 431.9cm-1(0.18), 513.1cm-1(0.29), 637.2cm-1(0.06), 899.7cm-1(0.23), 933.2cm-1(0.19). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-862718
159.8cm-1(0.03), 350.8cm-1(1.0), 398.5cm-1(0.15), 431.9cm-1(0.18), 513.1cm-1(0.29), 637.2cm-1(0.06), 899.7cm-1(0.23), 933.2cm-1(0.19)
8.78 8.78 8.13 114 114 34 Sr 0.173 0.827 0.250 Sr 0.827 0.173 0.750 Sn 0.500 0.000 0.500 Sn 0.000 0.500 -0.000 P 0.878 0.404 0.257 P 0.596 0.122 0.243 P 0.122 0.596 0.743 P 0.404 0.878 0.757 O 0.949 0.494 0.215 O 0.506 0.051 0.285 O 0.051 0.506 0.785 O 0.494 0.949 0.715 O 0.833 0.268 0.099 O 0.732 0.167 0.401 O 0.167 0...
Below is a description of a material.
The chemical formula is: CsTmZnSe3. 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-505713
73.9cm-1(1.0)
8.16 8.16 10.69 90 90 151 Tm 0.000 0.000 0.000 Tm 0.000 0.000 0.500 Cs 0.256 0.744 0.750 Cs 0.744 0.256 0.250 Se 0.617 0.383 0.944 Se 0.383 0.617 0.056 Se 0.383 0.617 0.444 Se 0.617 0.383 0.556 Se 0.943 0.057 0.750 Se 0.057 0.943 0.250 Zn 0.538 0.462 0.750 Zn 0.462 0.538 0.250
Below is a description of a material.
The chemical formula is: Sb2O3. The Raman spectrum shows main peaks at: 183.7cm-1(0.23), 241.0cm-1(1.0), 355.5cm-1(0.08), 427.1cm-1(0.43), 684.9cm-1(0.17). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
mp-1999
183.7cm-1(0.23), 241.0cm-1(1.0), 355.5cm-1(0.08), 427.1cm-1(0.43), 684.9cm-1(0.17)
7.78 7.78 7.78 60 60 60 O 0.058 0.058 0.442 O 0.808 0.808 0.192 O 0.058 0.442 0.442 O 0.442 0.058 0.442 O 0.058 0.442 0.058 O 0.442 0.058 0.058 O 0.192 0.808 0.808 O 0.808 0.192 0.192 O 0.442 0.442 0.058 O 0.192 0.808 0.192 O 0.808 0.192 0.808 O 0.192 0.192 0.808 Sb 0.882 0.882 0.882 Sb 0.368 0.368 0.896 Sb 0.896 0.368...
Below is a description of a material.
The chemical formula is: AgI. 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-22894
112.1cm-1(1.0)
4.55 4.55 7.43 90 90 120 Ag 0.667 0.333 0.997 Ag 0.333 0.667 0.497 I 0.667 0.333 0.623 I 0.333 0.667 0.123
Below is a description of a material.
The chemical formula is: CsNb2BiO7. The Raman spectrum shows main peaks at: 202.8cm-1(0.19), 231.4cm-1(0.41), 269.6cm-1(0.13), 298.2cm-1(0.12), 326.9cm-1(0.08), 365.1cm-1(0.32), 417.6cm-1(0.1), 451.0cm-1(0.06), 536.9cm-1(0.5), 551.3cm-1(0.37), 575.1cm-1(0.65), 928.4cm-1(1.0). Generate atomic structure description with ...
mp-562854
202.8cm-1(0.19), 231.4cm-1(0.41), 269.6cm-1(0.13), 298.2cm-1(0.12), 326.9cm-1(0.08), 365.1cm-1(0.32), 417.6cm-1(0.1), 451.0cm-1(0.06), 536.9cm-1(0.5), 551.3cm-1(0.37), 575.1cm-1(0.65), 928.4cm-1(1.0)
11.43 5.42 5.50 90 90 90 Cs 0.500 0.259 0.243 Cs 0.500 0.741 0.743 Nb 0.795 0.248 0.755 Nb 0.205 0.752 0.255 Nb 0.795 0.752 0.255 Nb 0.205 0.248 0.755 Bi 0.000 0.266 0.194 Bi 0.000 0.734 0.694 O 0.813 0.438 0.079 O 0.847 0.963 0.982 O 0.361 0.785 0.247 O 0.153 0.963 0.982 O 0.153 0.037 0.482 O 0.000 0.672 0.293 O 0.639...