instruction stringclasses 1
value | input stringlengths 178 510 | id stringlengths 6 9 | peak_text stringlengths 13 336 | output stringlengths 63 821 |
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Below is a description of a material. | The chemical formula is: LiSi2N3.
The Raman spectrum shows main peaks at: 350.8cm-1(0.66), 427.1cm-1(0.07), 441.5cm-1(0.07), 527.4cm-1(0.05), 589.4cm-1(0.03), 761.3cm-1(1.0), 799.5cm-1(0.35), 861.6cm-1(0.12), 899.7cm-1(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | mp-5853 | 350.8cm-1(0.66), 427.1cm-1(0.07), 441.5cm-1(0.07), 527.4cm-1(0.05), 589.4cm-1(0.03), 761.3cm-1(1.0), 799.5cm-1(0.35), 861.6cm-1(0.12), 899.7cm-1(0.12) | 5.32 5.32 4.78
90 90 59
Li 0.840 0.160 0.999
Li 0.160 0.840 0.499
N 0.162 0.443 0.624
N 0.838 0.557 0.124
N 0.223 0.777 0.068
N 0.777 0.223 0.568
N 0.557 0.838 0.624
N 0.443 0.162 0.124
Si 0.171 0.498 0.987
Si 0.829 0.502 0.487
Si 0.498 0.171 0.487
Si 0.502 0.829 0.987 |
Below is a description of a material. | The chemical formula is: RbAuF4.
The Raman spectrum shows main peaks at: 121.6cm-1(0.06), 202.8cm-1(0.06), 551.3cm-1(0.32), 575.1cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-3419 | 121.6cm-1(0.06), 202.8cm-1(0.06), 551.3cm-1(0.32), 575.1cm-1(1.0) | 7.39 7.39 7.39
129 129 73
F 0.959 0.770 0.500
F 0.730 0.541 0.500
F 0.041 0.230 0.500
F 0.230 0.730 0.189
F 0.270 0.459 0.500
F 0.459 0.959 0.189
F 0.770 0.270 0.811
F 0.541 0.041 0.811
Rb 0.250 0.250 1.000
Rb 0.750 0.750 0.000
Au 0.000 0.500 0.500
Au 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: ErSeClO3.
The Raman spectrum shows main peaks at: 288.7cm-1(0.02), 403.3cm-1(0.04), 427.1cm-1(0.05), 689.7cm-1(0.17), 747.0cm-1(0.39), 818.6cm-1(0.09), 852.0cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-23086 | 288.7cm-1(0.02), 403.3cm-1(0.04), 427.1cm-1(0.05), 689.7cm-1(0.17), 747.0cm-1(0.39), 818.6cm-1(0.09), 852.0cm-1(1.0) | 7.10 6.86 8.71
90 90 90
O 0.643 0.929 0.934
O 0.357 0.429 0.066
O 0.143 0.571 0.566
O 0.857 0.071 0.434
O 0.357 0.071 0.066
O 0.643 0.571 0.934
O 0.857 0.429 0.434
O 0.750 0.750 0.677
O 0.750 0.250 0.177
O 0.250 0.750 0.823
O 0.250 0.250 0.323
O 0.143 0.929 0.566
Cl 0.559 0.750 0.319
Cl 0.059 0.750 0.181
Cl 0.441 0.250... |
Below is a description of a material. | The chemical formula is: Er2Si2O7.
The Raman spectrum shows main peaks at: 322.1cm-1(0.08), 360.3cm-1(0.1), 412.8cm-1(0.48), 494.0cm-1(0.12), 560.8cm-1(0.03), 642.0cm-1(0.18), 890.2cm-1(0.54), 923.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-7624 | 322.1cm-1(0.08), 360.3cm-1(0.1), 412.8cm-1(0.48), 494.0cm-1(0.12), 560.8cm-1(0.03), 642.0cm-1(0.18), 890.2cm-1(0.54), 923.6cm-1(1.0) | 4.71 10.70 5.51
90 96 90
O 0.122 0.796 0.257
O 0.878 0.296 0.243
O 0.878 0.204 0.743
O 0.122 0.704 0.757
O 0.623 0.815 0.958
O 0.377 0.315 0.542
O 0.377 0.185 0.042
O 0.623 0.685 0.458
O 0.000 0.500 0.500
O 0.000 0.000 0.000
O 0.703 0.551 0.870
O 0.297 0.051 0.630
O 0.297 0.449 0.130
O 0.703 0.949 0.370
Si 0.861 0.886 ... |
Below is a description of a material. | The chemical formula is: ThSiO4.
The Raman spectrum shows main peaks at: 188.4cm-1(0.06), 250.5cm-1(0.16), 274.4cm-1(0.06), 312.6cm-1(0.17), 346.0cm-1(0.09), 369.8cm-1(0.25), 412.8cm-1(0.51), 441.5cm-1(0.09), 546.5cm-1(0.07), 856.8cm-1(0.66), 875.9cm-1(1.0), 942.7cm-1(0.53), 961.8cm-1(0.23).
Generate atomic structure d... | mp-7651 | 188.4cm-1(0.06), 250.5cm-1(0.16), 274.4cm-1(0.06), 312.6cm-1(0.17), 346.0cm-1(0.09), 369.8cm-1(0.25), 412.8cm-1(0.51), 441.5cm-1(0.09), 546.5cm-1(0.07), 856.8cm-1(0.66), 875.9cm-1(1.0), 942.7cm-1(0.53), 961.8cm-1(0.23) | 6.49 6.96 8.06
90 125 90
O 0.325 0.003 0.751
O 0.675 0.503 0.749
O 0.675 0.997 0.249
O 0.325 0.497 0.251
O 0.104 0.285 0.881
O 0.896 0.785 0.619
O 0.896 0.715 0.119
O 0.104 0.215 0.381
O 0.604 0.340 0.110
O 0.396 0.840 0.390
O 0.396 0.660 0.890
O 0.604 0.160 0.610
O 0.846 0.107 0.019
O 0.154 0.607 0.481
O 0.154 0.893 0... |
Below is a description of a material. | The chemical formula is: Pr3CuSiSe7.
The Raman spectrum shows main peaks at: 97.7cm-1(0.06), 131.2cm-1(0.14), 169.3cm-1(0.12), 217.1cm-1(1.0), 431.9cm-1(0.04).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-568801 | 97.7cm-1(0.06), 131.2cm-1(0.14), 169.3cm-1(0.12), 217.1cm-1(1.0), 431.9cm-1(0.04) | 10.54 10.54 6.00
90 90 120
Pr 0.872 0.228 0.746
Pr 0.228 0.356 0.246
Pr 0.772 0.644 0.746
Pr 0.644 0.872 0.246
Pr 0.128 0.772 0.246
Pr 0.356 0.128 0.746
Cu 0.000 0.000 0.769
Cu 0.000 0.000 0.269
Si 0.667 0.333 0.161
Si 0.333 0.667 0.661
Se 0.255 0.091 0.259
Se 0.417 0.896 0.513
Se 0.836 0.745 0.259
Se 0.479 0.583 0.513... |
Below is a description of a material. | The chemical formula is: CdRh2O4.
The Raman spectrum shows main peaks at: 470.1cm-1(1.0), 603.8cm-1(0.35).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-14100 | 470.1cm-1(1.0), 603.8cm-1(0.35) | 6.20 6.20 6.20
60 60 60
O 0.356 0.356 0.356
O 0.894 0.894 0.318
O 0.894 0.318 0.894
O 0.318 0.894 0.894
O 0.356 0.932 0.356
O 0.932 0.356 0.356
O 0.894 0.894 0.894
O 0.356 0.356 0.932
Rh 0.125 0.625 0.125
Rh 0.625 0.125 0.125
Rh 0.125 0.125 0.625
Rh 0.125 0.125 0.125
Cd 0.750 0.750 0.750
Cd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Yb4Sb2O.
The Raman spectrum shows main peaks at: 83.4cm-1(1.0), 102.5cm-1(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-753192 | 83.4cm-1(1.0), 102.5cm-1(0.3) | 8.55 8.55 8.55
148 148 44
Yb 0.000 0.500 0.500
Yb 0.661 0.661 1.000
Yb 0.339 0.339 -0.000
Yb 0.500 1.000 0.500
Sb 0.140 0.140 -0.000
Sb 0.860 0.860 1.000
O 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: YCuS2.
The Raman spectrum shows main peaks at: 93.0cm-1(0.2), 174.1cm-1(0.09), 226.6cm-1(0.27), 322.1cm-1(1.0), 374.6cm-1(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-10533 | 93.0cm-1(0.2), 174.1cm-1(0.09), 226.6cm-1(0.27), 322.1cm-1(1.0), 374.6cm-1(0.17) | 13.27 3.89 6.16
90 90 90
S 0.297 0.250 0.252
S 0.703 0.750 0.748
S 0.203 0.750 0.752
S 0.797 0.250 0.248
S 0.459 0.250 0.750
S 0.959 0.250 0.750
S 0.041 0.750 0.250
S 0.541 0.750 0.250
Cu 0.459 0.250 0.129
Cu 0.041 0.750 0.629
Cu 0.541 0.750 0.871
Cu 0.959 0.250 0.371
Y 0.633 0.250 0.503
Y 0.367 0.750 0.497
Y 0.867 0.7... |
Below is a description of a material. | The chemical formula is: K5La4Si4O16F.
The Raman spectrum shows main peaks at: 226.6cm-1(0.22), 274.4cm-1(0.09), 346.0cm-1(0.14), 489.2cm-1(0.14), 513.1cm-1(1.0), 813.8cm-1(0.36), 852.0cm-1(0.17), 880.7cm-1(0.13), 909.3cm-1(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom ... | mp-866662 | 226.6cm-1(0.22), 274.4cm-1(0.09), 346.0cm-1(0.14), 489.2cm-1(0.14), 513.1cm-1(1.0), 813.8cm-1(0.36), 852.0cm-1(0.17), 880.7cm-1(0.13), 909.3cm-1(0.14) | 9.25 9.25 9.25
95 95 145
K 0.092 0.602 0.696
K 0.906 0.396 0.304
K 0.604 0.908 0.510
K 0.398 0.094 0.490
K 0.500 0.500 0.000
La 0.798 0.100 0.933
La 0.168 0.865 0.067
La 0.135 0.202 0.302
La 0.900 0.832 0.698
Si 0.406 0.755 0.141
Si 0.614 0.264 0.859
Si 0.736 0.594 0.350
Si 0.245 0.386 0.650
O 0.712 0.953 0.172
O 0.781... |
Below is a description of a material. | The chemical formula is: K2PtCl4.
The Raman spectrum shows main peaks at: 78.6cm-1(0.1), 188.4cm-1(0.49), 312.6cm-1(0.14), 336.4cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-22934 | 78.6cm-1(0.1), 188.4cm-1(0.49), 312.6cm-1(0.14), 336.4cm-1(1.0) | 6.97 6.97 4.17
90 90 90
Cl 0.233 0.767 0.000
Cl 0.233 0.233 0.000
Cl 0.767 0.767 0.000
Cl 0.767 0.233 0.000
K 0.000 0.500 0.500
K 0.500 0.000 0.500
Pt 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NaSbF4.
The Raman spectrum shows main peaks at: 126.4cm-1(0.04), 221.9cm-1(0.07), 250.5cm-1(0.09), 279.1cm-1(0.06), 307.8cm-1(0.07), 427.1cm-1(0.16), 451.0cm-1(0.81), 522.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-29269 | 126.4cm-1(0.04), 221.9cm-1(0.07), 250.5cm-1(0.09), 279.1cm-1(0.06), 307.8cm-1(0.07), 427.1cm-1(0.16), 451.0cm-1(0.81), 522.6cm-1(1.0) | 7.96 5.68 8.44
90 90 90
F 0.591 0.488 0.695
F 0.409 0.988 0.805
F 0.409 0.512 0.305
F 0.591 0.012 0.195
F 0.810 0.585 0.416
F 0.190 0.085 0.084
F 0.190 0.415 0.584
F 0.810 0.915 0.916
F 0.114 0.861 0.679
F 0.886 0.361 0.821
F 0.886 0.139 0.321
F 0.114 0.639 0.179
F 0.297 0.948 0.356
F 0.703 0.448 0.144
F 0.703 0.052 0.... |
Below is a description of a material. | The chemical formula is: RbHoO2.
The Raman spectrum shows main peaks at: 365.1cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-6978 | 365.1cm-1(1.0) | 6.77 6.77 6.77
29 29 29
O 0.225 0.225 0.225
O 0.775 0.775 0.775
Rb 0.000 0.000 0.000
Ho 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BaNd2BeO5.
The Raman spectrum shows main peaks at: 131.2cm-1(1.0), 164.6cm-1(0.6), 188.4cm-1(0.29), 207.5cm-1(0.29), 250.5cm-1(0.59), 288.7cm-1(0.4).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-17836 | 131.2cm-1(1.0), 164.6cm-1(0.6), 188.4cm-1(0.29), 207.5cm-1(0.29), 250.5cm-1(0.59), 288.7cm-1(0.4) | 7.40 6.65 9.69
90 90 90
Be 0.739 0.192 0.903
Be 0.739 0.308 0.403
Be 0.261 0.808 0.097
Be 0.261 0.692 0.597
O 0.720 0.370 0.230
O 0.280 0.870 0.270
O 0.280 0.630 0.770
O 0.720 0.130 0.730
O 0.715 0.834 0.282
O 0.285 0.334 0.218
O 0.285 0.166 0.718
O 0.715 0.666 0.782
O 0.721 0.979 0.990
O 0.721 0.521 0.490
O 0.279 0.02... |
Below is a description of a material. | The chemical formula is: Mg2H6Os.
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-643002 | 789.9cm-1(1.0) | 4.68 4.68 4.68
60 60 60
Mg 0.250 0.250 0.250
Mg 0.750 0.750 0.750
H 0.256 0.744 0.744
H 0.744 0.256 0.744
H 0.256 0.256 0.744
H 0.744 0.256 0.256
H 0.256 0.744 0.256
H 0.744 0.744 0.256
Os 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: PdPbF4.
The Raman spectrum shows main peaks at: 188.4cm-1(0.15), 489.2cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-20805 | 188.4cm-1(0.15), 489.2cm-1(1.0) | 6.78 6.78 6.78
128 128 75
F 0.799 0.299 0.837
F 0.538 0.038 0.837
F 0.201 0.701 0.163
F 0.701 0.538 0.500
F 0.462 0.962 0.163
F 0.962 0.799 0.500
F 0.299 0.462 0.500
F 0.038 0.201 0.500
Pd 0.000 0.500 0.500
Pd 0.500 0.000 0.500
Pb 0.750 0.750 1.000
Pb 0.250 0.250 1.000 |
Below is a description of a material. | The chemical formula is: NaTmO2.
The Raman spectrum shows main peaks at: 112.1cm-1(0.09), 202.8cm-1(0.05), 374.6cm-1(0.27), 412.8cm-1(0.96), 422.4cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-754334 | 112.1cm-1(0.09), 202.8cm-1(0.05), 374.6cm-1(0.27), 412.8cm-1(0.96), 422.4cm-1(1.0) | 5.94 5.94 5.94
135 135 64
Na 0.250 0.750 0.500
Na 0.500 0.500 0.000
Tm 0.750 0.250 0.500
Tm 0.000 0.000 0.000
O 0.972 0.472 0.500
O 0.778 0.778 0.000
O 0.222 0.222 0.000
O 0.528 0.028 0.500 |
Below is a description of a material. | The chemical formula is: Rb2P3.
The Raman spectrum shows main peaks at: 135.9cm-1(0.25), 193.2cm-1(0.27), 346.0cm-1(1.0), 508.3cm-1(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-2079 | 135.9cm-1(0.25), 193.2cm-1(0.27), 346.0cm-1(1.0), 508.3cm-1(0.24) | 8.74 8.56 6.56
69 66 44
P 0.149 0.149 0.851
P 0.851 0.851 0.149
P 0.282 0.865 0.718
P 0.135 0.718 0.865
P 0.718 0.135 0.282
P 0.865 0.282 0.135
Rb 0.250 0.250 0.250
Rb 0.750 0.750 0.750
Rb 0.723 0.277 0.723
Rb 0.277 0.723 0.277 |
Below is a description of a material. | The chemical formula is: NaScCl4.
The Raman spectrum shows main peaks at: 83.4cm-1(0.07), 116.8cm-1(0.11), 169.3cm-1(0.12), 202.8cm-1(0.06), 255.3cm-1(0.48), 283.9cm-1(0.16), 346.0cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-29432 | 83.4cm-1(0.07), 116.8cm-1(0.11), 169.3cm-1(0.12), 202.8cm-1(0.06), 255.3cm-1(0.48), 283.9cm-1(0.16), 346.0cm-1(1.0) | 6.21 15.45 6.31
90 90 90
Na 0.000 0.320 0.250
Na 0.500 0.180 0.750
Na 0.000 0.680 0.750
Na 0.500 0.820 0.250
Cl 0.265 0.322 0.607
Cl 0.776 0.951 0.426
Cl 0.276 0.549 0.574
Cl 0.724 0.549 0.926
Cl 0.765 0.178 0.393
Cl 0.235 0.822 0.607
Cl 0.735 0.322 0.893
Cl 0.235 0.178 0.107
Cl 0.265 0.678 0.107
Cl 0.735 0.678 0.393
C... |
Below is a description of a material. | The chemical formula is: GeAsSe.
The Raman spectrum shows main peaks at: 107.3cm-1(0.05), 183.7cm-1(1.0), 241.0cm-1(0.1), 274.4cm-1(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-29249 | 107.3cm-1(0.05), 183.7cm-1(1.0), 241.0cm-1(0.1), 274.4cm-1(0.17) | 5.09 10.14 11.56
90 90 90
Ge 0.250 0.000 0.764
Ge 0.250 0.500 0.736
Ge 0.750 0.000 0.236
Ge 0.750 0.500 0.264
Ge 0.295 0.250 0.250
Ge 0.205 0.750 0.250
Ge 0.705 0.750 0.750
Ge 0.795 0.250 0.750
As 0.078 0.414 0.125
As 0.078 0.086 0.375
As 0.422 0.914 0.375
As 0.422 0.586 0.125
As 0.922 0.586 0.875
As 0.922 0.914 0.625
... |
Below is a description of a material. | The chemical formula is: CsLaCdTe3.
The Raman spectrum shows main peaks at: 88.2cm-1(0.27), 112.1cm-1(1.0), 135.9cm-1(0.85).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-12491 | 88.2cm-1(0.27), 112.1cm-1(1.0), 135.9cm-1(0.85) | 8.63 8.63 12.02
90 90 148
Cd 0.536 0.464 0.250
Cd 0.464 0.536 0.750
Te 0.372 0.628 0.945
Te 0.628 0.372 0.055
Te 0.628 0.372 0.445
Te 0.372 0.628 0.555
Te 0.932 0.068 0.250
Te 0.068 0.932 0.750
Cs 0.251 0.749 0.250
Cs 0.749 0.251 0.750
La 0.000 0.000 0.000
La 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: NaNbS2.
The Raman spectrum shows main peaks at: 269.6cm-1(0.1), 355.5cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-7937 | 269.6cm-1(0.1), 355.5cm-1(1.0) | 3.38 3.38 14.19
90 90 120
Na 0.000 0.000 0.000
Na 0.000 0.000 0.500
S 0.333 0.667 0.141
S 0.333 0.667 0.359
S 0.667 0.333 0.641
S 0.667 0.333 0.859
Nb 0.000 0.000 0.250
Nb 0.000 0.000 0.750 |
Below is a description of a material. | The chemical formula is: Lu2MgS4.
The Raman spectrum shows main peaks at: 212.3cm-1(1.0), 264.8cm-1(0.2), 331.7cm-1(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-14304 | 212.3cm-1(1.0), 264.8cm-1(0.2), 331.7cm-1(0.22) | 7.68 7.68 7.68
60 60 60
Mg 0.000 0.000 0.000
Mg 0.250 0.250 0.250
S 0.381 0.381 0.381
S 0.869 0.393 0.869
S 0.869 0.869 0.869
S 0.381 0.381 0.857
S 0.381 0.857 0.381
S 0.393 0.869 0.869
S 0.869 0.869 0.393
S 0.857 0.381 0.381
Lu 0.625 0.125 0.625
Lu 0.625 0.625 0.125
Lu 0.125 0.625 0.625
Lu 0.625 0.625 0.625 |
Below is a description of a material. | The chemical formula is: Ho2S3.
The Raman spectrum shows main peaks at: 83.4cm-1(0.09), 135.9cm-1(0.1), 159.8cm-1(0.12), 183.7cm-1(0.18), 217.1cm-1(0.21), 255.3cm-1(0.75), 269.6cm-1(0.75), 288.7cm-1(0.7), 312.6cm-1(1.0), 331.7cm-1(0.56).
Generate atomic structure description with lattice lengths, angles, coordinates an... | mp-8956 | 83.4cm-1(0.09), 135.9cm-1(0.1), 159.8cm-1(0.12), 183.7cm-1(0.18), 217.1cm-1(0.21), 255.3cm-1(0.75), 269.6cm-1(0.75), 288.7cm-1(0.7), 312.6cm-1(1.0), 331.7cm-1(0.56) | 10.48 3.80 10.22
90 90 90
S 0.728 0.250 0.302
S 0.272 0.750 0.698
S 0.772 0.750 0.802
S 0.228 0.250 0.198
S 0.380 0.250 0.944
S 0.620 0.750 0.056
S 0.120 0.750 0.444
S 0.880 0.250 0.556
S 0.045 0.250 0.874
S 0.955 0.750 0.126
S 0.455 0.750 0.374
S 0.545 0.250 0.626
Ho 0.807 0.250 0.998
Ho 0.193 0.750 0.002
Ho 0.693 0.7... |
Below is a description of a material. | The chemical formula is: Pb2SO5.
The Raman spectrum shows main peaks at: 150.3cm-1(0.09), 298.2cm-1(0.04), 350.8cm-1(0.05), 417.6cm-1(0.06), 933.2cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-21497 | 150.3cm-1(0.09), 298.2cm-1(0.04), 350.8cm-1(0.05), 417.6cm-1(0.06), 933.2cm-1(1.0) | 7.42 7.42 7.04
112 112 44
O 0.253 0.747 1.000
O 0.747 0.253 1.000
O 0.713 0.713 0.290
O 0.287 0.287 0.710
O 0.358 0.929 0.752
O 0.071 0.642 0.248
O 0.895 0.895 0.573
O 0.105 0.105 0.427
O 0.929 0.358 0.752
O 0.642 0.071 0.248
S 0.831 0.831 0.342
S 0.169 0.169 0.658
Pb 0.525 0.525 0.273
Pb 0.475 0.475 0.727
Pb 0.147 0.1... |
Below is a description of a material. | The chemical formula is: RbCdBr3.
The Raman spectrum shows main peaks at: 64.3cm-1(0.14), 135.9cm-1(1.0), 169.3cm-1(0.37).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-27400 | 64.3cm-1(0.14), 135.9cm-1(1.0), 169.3cm-1(0.37) | 9.40 4.19 15.66
90 90 90
Rb 0.570 0.750 0.827
Rb 0.430 0.250 0.173
Rb 0.070 0.750 0.673
Rb 0.930 0.250 0.327
Cd 0.836 0.750 0.056
Cd 0.164 0.250 0.944
Cd 0.336 0.750 0.444
Cd 0.664 0.250 0.556
Br 0.716 0.750 0.210
Br 0.284 0.250 0.790
Br 0.216 0.750 0.290
Br 0.784 0.250 0.710
Br 0.832 0.750 0.496
Br 0.168 0.250 0.504
B... |
Below is a description of a material. | The chemical formula is: Tl2Hg2PdCl8.
The Raman spectrum shows main peaks at: 93.0cm-1(0.05), 174.1cm-1(0.09), 279.1cm-1(1.0), 312.6cm-1(0.35).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-569675 | 93.0cm-1(0.05), 174.1cm-1(0.09), 279.1cm-1(1.0), 312.6cm-1(0.35) | 6.50 6.50 9.58
105 105 61
Tl 0.603 0.603 0.837
Tl 0.397 0.397 0.163
Hg 0.866 0.866 0.597
Hg 0.134 0.134 0.403
Pd 0.000 0.000 0.000
Cl 0.106 0.622 0.870
Cl 0.622 0.106 0.870
Cl 0.647 0.647 0.496
Cl 0.894 0.378 0.130
Cl 0.086 0.086 0.694
Cl 0.353 0.353 0.504
Cl 0.378 0.894 0.130
Cl 0.914 0.914 0.306 |
Below is a description of a material. | The chemical formula is: Rb3HSe2O8.
The Raman spectrum shows main peaks at: 116.8cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-23897 | 116.8cm-1(1.0) | 8.37 8.37 10.48
102 102 43
H -0.000 -0.000 0.500
H 0.000 0.000 0.000
O 0.676 0.578 0.887
O 0.422 0.324 0.613
O 0.324 0.422 0.113
O 0.578 0.676 0.387
O 0.915 0.396 0.125
O 0.604 0.085 0.375
O 0.085 0.604 0.875
O 0.396 0.915 0.625
O 0.168 0.148 0.401
O 0.852 0.832 0.099
O 0.832 0.852 0.599
O 0.148 0.168 0.901
O 0.175 0.8... |
Below is a description of a material. | The chemical formula is: Sr2IN.
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-569677 | 193.2cm-1(1.0) | 8.02 8.02 8.02
28 28 28
Sr 0.776 0.776 0.776
Sr 0.224 0.224 0.224
I 0.000 0.000 0.000
N 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BaClF.
The Raman spectrum shows main peaks at: 140.7cm-1(0.24), 159.8cm-1(0.26), 217.1cm-1(0.67), 255.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-23432 | 140.7cm-1(0.24), 159.8cm-1(0.26), 217.1cm-1(0.67), 255.3cm-1(1.0) | 4.37 4.37 7.20
90 90 90
F 0.000 0.000 0.000
F 0.500 0.500 0.000
Cl 0.500 0.000 0.648
Cl 0.000 0.500 0.352
Ba 0.000 0.500 0.794
Ba 0.500 0.000 0.206 |
Below is a description of a material. | The chemical formula is: TlI.
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-22858 | 73.9cm-1(1.0) | 6.72 6.72 5.05
90 90 140
I 0.637 0.363 0.250
I 0.363 0.637 0.750
Tl 0.897 0.103 0.250
Tl 0.103 0.897 0.750 |
Below is a description of a material. | The chemical formula is: Na2Zn2O3.
The Raman spectrum shows main peaks at: 135.9cm-1(0.15), 174.1cm-1(0.23), 212.3cm-1(0.09), 255.3cm-1(0.51), 269.6cm-1(0.92), 307.8cm-1(1.0), 350.8cm-1(0.17), 384.2cm-1(0.57).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-554845 | 135.9cm-1(0.15), 174.1cm-1(0.23), 212.3cm-1(0.09), 255.3cm-1(0.51), 269.6cm-1(0.92), 307.8cm-1(1.0), 350.8cm-1(0.17), 384.2cm-1(0.57) | 6.17 6.17 9.40
90 90 90
Na 0.746 0.534 0.645
Na 0.966 0.246 0.395
Na 0.466 0.254 0.855
Na 0.254 0.466 0.145
Na 0.034 0.754 0.895
Na 0.754 0.034 0.105
Na 0.534 0.746 0.355
Na 0.246 0.966 0.605
Zn 0.257 0.456 0.615
Zn 0.044 0.757 0.365
Zn 0.456 0.257 0.385
Zn 0.757 0.044 0.635
Zn 0.243 0.956 0.135
Zn 0.544 0.743 0.885
Zn... |
Below is a description of a material. | The chemical formula is: Tl2SnAs2S6.
The Raman spectrum shows main peaks at: 88.2cm-1(1.0), 112.1cm-1(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-6023 | 88.2cm-1(1.0), 112.1cm-1(0.27) | 6.64 6.64 7.14
90 90 120
S 0.664 0.769 0.771
S 0.231 0.895 0.771
S 0.105 0.336 0.771
S 0.336 0.231 0.229
S 0.769 0.105 0.229
S 0.895 0.664 0.229
As 0.333 0.667 0.933
As 0.667 0.333 0.067
Sn 0.000 0.000 0.000
Tl 0.667 0.333 0.609
Tl 0.333 0.667 0.391 |
Below is a description of a material. | The chemical formula is: Cs2MgH4.
The Raman spectrum shows main peaks at: 78.6cm-1(1.0), 622.9cm-1(0.44).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-23752 | 78.6cm-1(1.0), 622.9cm-1(0.44) | 7.89 7.89 7.89
148 148 44
H 0.000 0.500 0.500
H 0.500 0.000 0.500
H 0.867 0.867 0.000
H 0.133 0.133 0.000
Mg 0.000 0.000 0.000
Cs 0.646 0.646 0.000
Cs 0.354 0.354 0.000 |
Below is a description of a material. | The chemical formula is: BiPO4.
The Raman spectrum shows main peaks at: 88.2cm-1(0.07), 131.2cm-1(0.06), 193.2cm-1(0.49), 465.3cm-1(0.09), 579.9cm-1(0.29), 928.4cm-1(0.82), 985.7cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-558798 | 88.2cm-1(0.07), 131.2cm-1(0.06), 193.2cm-1(0.49), 465.3cm-1(0.09), 579.9cm-1(0.29), 928.4cm-1(0.82), 985.7cm-1(1.0) | 4.71 7.18 4.72
90 95 90
Bi 0.864 0.750 0.865
Bi 0.136 0.250 0.135
P 0.344 0.750 0.346
P 0.656 0.250 0.654
O 0.189 0.581 0.191
O 0.333 0.250 0.684
O 0.811 0.081 0.809
O 0.811 0.419 0.809
O 0.189 0.919 0.191
O 0.667 0.750 0.316
O 0.312 0.750 0.668
O 0.688 0.250 0.332 |
Below is a description of a material. | The chemical formula is: Ge3N4.
The Raman spectrum shows main peaks at: 107.3cm-1(0.36), 126.4cm-1(0.14), 269.6cm-1(0.33), 365.1cm-1(0.21), 427.1cm-1(0.33), 723.1cm-1(0.95), 780.4cm-1(1.0), 789.9cm-1(0.83), 875.9cm-1(0.99).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-13852 | 107.3cm-1(0.36), 126.4cm-1(0.14), 269.6cm-1(0.33), 365.1cm-1(0.21), 427.1cm-1(0.33), 723.1cm-1(0.95), 780.4cm-1(1.0), 789.9cm-1(0.83), 875.9cm-1(0.99) | 8.05 8.05 3.08
90 90 120
N 0.333 0.667 0.750
N 0.667 0.333 0.250
N 0.696 0.670 0.750
N 0.026 0.696 0.250
N 0.670 0.974 0.250
N 0.330 0.026 0.750
N 0.304 0.330 0.250
N 0.974 0.304 0.750
Ge 0.593 0.831 0.750
Ge 0.763 0.593 0.250
Ge 0.831 0.237 0.250
Ge 0.169 0.763 0.750
Ge 0.237 0.407 0.750
Ge 0.407 0.169 0.250 |
Below is a description of a material. | The chemical formula is: KBrO4.
The Raman spectrum shows main peaks at: 307.8cm-1(0.08), 384.2cm-1(0.06), 794.7cm-1(1.0), 847.2cm-1(0.14), 866.3cm-1(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-27428 | 307.8cm-1(0.08), 384.2cm-1(0.06), 794.7cm-1(1.0), 847.2cm-1(0.14), 866.3cm-1(0.14) | 9.03 5.93 7.55
90 90 90
O 0.918 0.526 0.811
O 0.082 0.026 0.189
O 0.582 0.474 0.311
O 0.418 0.974 0.689
O 0.082 0.474 0.189
O 0.918 0.974 0.811
O 0.418 0.526 0.689
O 0.582 0.026 0.311
O 0.711 0.250 0.045
O 0.289 0.750 0.955
O 0.789 0.750 0.545
O 0.211 0.250 0.455
O 0.414 0.250 0.079
O 0.586 0.750 0.921
O 0.086 0.750 0.... |
Below is a description of a material. | The chemical formula is: LiAsF6.
The Raman spectrum shows main peaks at: 346.0cm-1(0.13), 527.4cm-1(0.1), 646.7cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-9144 | 346.0cm-1(0.13), 527.4cm-1(0.1), 646.7cm-1(1.0) | 5.23 5.23 5.23
56 56 56
Li 0.500 0.500 0.500
F 0.880 0.228 0.660
F 0.228 0.660 0.880
F 0.660 0.880 0.228
F 0.772 0.340 0.120
F 0.340 0.120 0.772
F 0.120 0.772 0.340
As -0.000 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: Ba2SnO4.
The Raman spectrum shows main peaks at: 155.0cm-1(0.05), 513.1cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-3359 | 155.0cm-1(0.05), 513.1cm-1(1.0) | 7.26 7.26 7.26
146 146 47
O 0.844 0.844 1.000
O 0.156 0.156 1.000
O 0.000 0.500 0.500
O 0.500 0.000 0.500
Sn 0.000 0.000 0.000
Ba 0.646 0.646 0.000
Ba 0.354 0.354 1.000 |
Below is a description of a material. | The chemical formula is: CsGaP3HO10.
The Raman spectrum shows main peaks at: 174.1cm-1(0.04), 202.8cm-1(0.07), 288.7cm-1(0.04), 355.5cm-1(0.15), 393.7cm-1(0.04), 451.0cm-1(0.59), 474.9cm-1(0.1), 489.2cm-1(0.09), 517.8cm-1(0.07), 570.4cm-1(1.0), 651.5cm-1(0.07), 689.7cm-1(0.46), 918.8cm-1(0.28), 947.5cm-1(0.52), 995.2cm... | mp-24181 | 174.1cm-1(0.04), 202.8cm-1(0.07), 288.7cm-1(0.04), 355.5cm-1(0.15), 393.7cm-1(0.04), 451.0cm-1(0.59), 474.9cm-1(0.1), 489.2cm-1(0.09), 517.8cm-1(0.07), 570.4cm-1(1.0), 651.5cm-1(0.07), 689.7cm-1(0.46), 918.8cm-1(0.28), 947.5cm-1(0.52), 995.2cm-1(0.32) | 6.31 6.31 6.24
105 105 87
H 0.803 0.197 -0.000
O 0.740 0.139 0.141
O 0.861 0.260 0.859
O 0.340 0.555 0.661
O 0.445 0.660 0.339
O 0.711 0.621 0.053
O 0.379 0.289 0.947
O 0.076 0.627 0.969
O 0.373 0.924 0.031
O 0.740 0.546 0.639
O 0.454 0.260 0.361
P 0.490 0.145 0.104
P 0.855 0.510 0.896
P 0.487 0.513 0.500
Ga 0.391 0.60... |
Below is a description of a material. | The chemical formula is: K3B6BrO10.
The Raman spectrum shows main peaks at: 107.3cm-1(0.05), 236.2cm-1(0.05), 298.2cm-1(0.26), 474.9cm-1(0.15), 575.1cm-1(0.11), 608.5cm-1(0.31), 661.1cm-1(0.1), 684.9cm-1(0.4), 976.1cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | mp-23612 | 107.3cm-1(0.05), 236.2cm-1(0.05), 298.2cm-1(0.26), 474.9cm-1(0.15), 575.1cm-1(0.11), 608.5cm-1(0.31), 661.1cm-1(0.1), 684.9cm-1(0.4), 976.1cm-1(1.0) | 6.57 6.57 6.57
101 101 101
B 0.359 0.359 0.620
B 0.620 0.359 0.359
B 0.359 0.620 0.359
B 0.030 0.480 0.480
B 0.480 0.480 0.030
B 0.480 0.030 0.480
O 0.490 0.825 0.490
O 0.440 0.440 0.440
O 0.825 0.490 0.490
O 0.490 0.490 0.825
O 0.366 0.134 0.601
O 0.134 0.601 0.366
O 0.601 0.366 0.134
O 0.134 0.366 0.601
O 0.366 0.601... |
Below is a description of a material. | The chemical formula is: SrCd2P2.
The Raman spectrum shows main peaks at: 73.9cm-1(0.16), 102.5cm-1(0.11), 245.7cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-8277 | 73.9cm-1(0.16), 102.5cm-1(0.11), 245.7cm-1(1.0) | 4.31 4.31 7.17
90 90 120
P 0.667 0.333 0.252
P 0.333 0.667 0.748
Sr 0.000 0.000 0.000
Cd 0.333 0.667 0.365
Cd 0.667 0.333 0.635 |
Below is a description of a material. | The chemical formula is: H2SeO3.
The Raman spectrum shows main peaks at: 417.6cm-1(0.07), 675.4cm-1(0.22), 756.5cm-1(1.0), 942.7cm-1(0.02).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-27996 | 417.6cm-1(0.07), 675.4cm-1(0.22), 756.5cm-1(1.0), 942.7cm-1(0.02) | 4.95 5.97 8.92
90 90 90
H 0.088 0.685 0.288
H 0.588 0.815 0.712
H 0.912 0.185 0.212
H 0.412 0.315 0.788
H 0.421 0.561 0.132
H 0.921 0.939 0.868
H 0.579 0.061 0.368
H 0.079 0.439 0.632
O 0.885 0.128 0.373
O 0.116 0.933 0.828
O 0.884 0.433 0.672
O 0.384 0.067 0.328
O 0.408 0.292 0.905
O 0.908 0.208 0.095
O 0.592 0.792 0.... |
Below is a description of a material. | The chemical formula is: Ge3Bi4O12.
The Raman spectrum shows main peaks at: 112.1cm-1(0.63), 159.8cm-1(1.0), 221.9cm-1(0.2), 255.3cm-1(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-23560 | 112.1cm-1(0.63), 159.8cm-1(1.0), 221.9cm-1(0.2), 255.3cm-1(0.25) | 9.07 9.07 9.07
109 109 109
O 0.585 0.636 0.803
O 0.051 0.915 0.717
O 0.717 0.051 0.915
O 0.915 0.717 0.051
O 0.697 0.333 0.783
O 0.864 0.449 0.167
O 0.085 0.303 0.136
O 0.833 0.197 0.283
O 0.667 0.949 0.364
O 0.364 0.667 0.949
O 0.197 0.283 0.833
O 0.949 0.364 0.667
O 0.136 0.085 0.303
O 0.303 0.136 0.085
O 0.415 0.551... |
Below is a description of a material. | The chemical formula is: TaAlO4.
The Raman spectrum shows main peaks at: 408.0cm-1(0.14), 427.1cm-1(0.14), 455.8cm-1(0.17), 470.1cm-1(0.1), 527.4cm-1(0.16), 594.2cm-1(0.18), 618.1cm-1(0.08), 828.1cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-8898 | 408.0cm-1(0.14), 427.1cm-1(0.14), 455.8cm-1(0.17), 470.1cm-1(0.1), 527.4cm-1(0.16), 594.2cm-1(0.18), 618.1cm-1(0.08), 828.1cm-1(1.0) | 4.47 11.30 4.77
90 90 90
O 0.733 0.942 0.423
O 0.233 0.558 0.577
O 0.767 0.558 0.923
O 0.267 0.942 0.077
O 0.267 0.058 0.577
O 0.767 0.442 0.423
O 0.233 0.442 0.077
O 0.733 0.058 0.923
O 0.774 0.312 0.919
O 0.274 0.188 0.081
O 0.726 0.188 0.419
O 0.226 0.312 0.581
O 0.226 0.688 0.081
O 0.726 0.812 0.919
O 0.274 0.812 0... |
Below is a description of a material. | The chemical formula is: LiAgF4.
The Raman spectrum shows main peaks at: 212.3cm-1(0.09), 460.6cm-1(0.1), 522.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-867712 | 212.3cm-1(0.09), 460.6cm-1(0.1), 522.6cm-1(1.0) | 4.61 4.61 3.50
96 96 86
Li 0.000 0.000 0.000
Ag 0.500 0.500 0.500
F 0.292 0.292 0.057
F 0.195 0.805 0.500
F 0.805 0.195 0.500
F 0.708 0.708 0.943 |
Below is a description of a material. | The chemical formula is: Li3BS3.
The Raman spectrum shows main peaks at: 69.1cm-1(0.06), 116.8cm-1(0.12), 164.6cm-1(0.15), 217.1cm-1(0.09), 264.8cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-5614 | 69.1cm-1(0.06), 116.8cm-1(0.12), 164.6cm-1(0.15), 217.1cm-1(0.09), 264.8cm-1(1.0) | 8.08 9.96 6.11
90 90 90
Li 0.673 0.993 0.596
Li 0.827 0.007 0.096
Li 0.173 0.507 0.904
Li 0.327 0.493 0.404
Li 0.327 0.007 0.404
Li 0.173 0.993 0.904
Li 0.827 0.493 0.096
Li 0.673 0.507 0.596
Li 0.992 0.750 0.552
Li 0.508 0.250 0.052
Li 0.492 0.750 0.948
Li 0.008 0.250 0.448
B 0.884 0.250 0.880
B 0.616 0.750 0.380
B 0.... |
Below is a description of a material. | The chemical formula is: CsAu3S2.
The Raman spectrum shows main peaks at: 283.9cm-1(0.18), 341.2cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-9384 | 283.9cm-1(0.18), 341.2cm-1(1.0) | 6.11 6.11 5.18
90 90 120
S 0.333 0.667 0.710
S 0.667 0.333 0.290
Cs 0.000 0.000 0.500
Au 0.000 0.500 0.000
Au 0.500 0.000 0.000
Au 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: K2SnTe3.
The Raman spectrum shows main peaks at: 73.9cm-1(0.1), 126.4cm-1(1.0), 188.4cm-1(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-29835 | 73.9cm-1(0.1), 126.4cm-1(1.0), 188.4cm-1(0.15) | 12.27 12.27 8.60
90 90 40
K 0.423 0.423 0.000
K 0.077 0.077 0.500
K 0.577 0.577 0.000
K 0.923 0.923 0.500
K 0.265 0.265 0.000
K 0.765 0.765 0.500
K 0.235 0.235 0.500
K 0.735 0.735 0.000
Sn 0.084 0.084 0.000
Sn 0.416 0.416 0.500
Sn 0.916 0.916 0.000
Sn 0.584 0.584 0.500
Te 0.160 0.541 0.691
Te 0.959 0.340 0.809
Te 0.340... |
Below is a description of a material. | The chemical formula is: Na2SO4.
The Raman spectrum shows main peaks at: 431.9cm-1(0.03), 579.9cm-1(0.04), 608.5cm-1(0.06), 947.5cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-3143 | 431.9cm-1(0.03), 579.9cm-1(0.04), 608.5cm-1(0.06), 947.5cm-1(1.0) | 5.28 5.28 6.95
90 90 115
O 0.754 0.246 0.924
O 0.246 0.754 0.424
O 0.246 0.754 0.076
O 0.754 0.246 0.576
O 0.268 0.163 0.250
O 0.732 0.837 0.750
O 0.837 0.732 0.250
O 0.163 0.268 0.750
Na 0.813 0.187 0.250
Na 0.187 0.813 0.750
Na 0.500 0.500 0.500
Na 0.500 0.500 0.000
S 0.151 0.849 0.250
S 0.849 0.151 0.750 |
Below is a description of a material. | The chemical formula is: KNaLaTaO5.
The Raman spectrum shows main peaks at: 121.6cm-1(0.09), 145.5cm-1(0.06), 183.7cm-1(0.03), 250.5cm-1(0.07), 331.7cm-1(0.24), 365.1cm-1(0.17), 460.6cm-1(0.4), 551.3cm-1(0.25), 579.9cm-1(0.09), 723.1cm-1(0.33), 809.0cm-1(1.0).
Generate atomic structure description with lattice lengths,... | mp-861868 | 121.6cm-1(0.09), 145.5cm-1(0.06), 183.7cm-1(0.03), 250.5cm-1(0.07), 331.7cm-1(0.24), 365.1cm-1(0.17), 460.6cm-1(0.4), 551.3cm-1(0.25), 579.9cm-1(0.09), 723.1cm-1(0.33), 809.0cm-1(1.0) | 5.78 5.78 8.28
90 90 90
K 0.500 0.500 0.000
K 0.000 0.000 0.000
Na 0.500 0.000 0.241
Na 0.000 0.500 0.759
La 0.500 0.500 0.500
La 0.000 0.000 0.500
Ta 0.000 0.500 0.256
Ta 0.500 0.000 0.744
O 0.000 0.500 0.033
O 0.771 0.271 0.327
O 0.229 0.271 0.327
O 0.771 0.729 0.327
O 0.229 0.729 0.327
O 0.271 0.771 0.673
O 0.729 0.... |
Below is a description of a material. | The chemical formula is: Tb2S2O.
The Raman spectrum shows main peaks at: 83.4cm-1(0.07), 97.7cm-1(0.07), 145.5cm-1(0.06), 178.9cm-1(0.18), 198.0cm-1(0.21), 236.2cm-1(1.0), 274.4cm-1(0.54), 388.9cm-1(0.39), 422.4cm-1(0.45), 470.1cm-1(0.55), 522.6cm-1(0.26).
Generate atomic structure description with lattice lengths, ang... | mp-982366 | 83.4cm-1(0.07), 97.7cm-1(0.07), 145.5cm-1(0.06), 178.9cm-1(0.18), 198.0cm-1(0.21), 236.2cm-1(1.0), 274.4cm-1(0.54), 388.9cm-1(0.39), 422.4cm-1(0.45), 470.1cm-1(0.55), 522.6cm-1(0.26) | 8.19 6.87 6.82
90 99 90
Tb 0.923 0.642 0.181
Tb 0.077 0.142 0.319
Tb 0.077 0.358 0.819
Tb 0.923 0.858 0.681
Tb 0.363 0.554 0.250
Tb 0.637 0.054 0.250
Tb 0.637 0.446 0.750
Tb 0.363 0.946 0.750
S 0.423 0.278 0.971
S 0.577 0.778 0.529
S 0.577 0.722 0.029
S 0.423 0.222 0.471
S 0.819 0.135 0.928
S 0.181 0.635 0.572
S 0.181 ... |
Below is a description of a material. | The chemical formula is: Y2SeO2.
The Raman spectrum shows main peaks at: 135.9cm-1(0.19), 255.3cm-1(0.28), 422.4cm-1(1.0), 455.8cm-1(0.67).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-752658 | 135.9cm-1(0.19), 255.3cm-1(0.28), 422.4cm-1(1.0), 455.8cm-1(0.67) | 3.80 3.80 6.75
90 90 119
Y 0.667 0.333 0.291
Y 0.333 0.667 0.709
Se 0.000 0.000 0.000
O 0.667 0.333 0.626
O 0.333 0.667 0.374 |
Below is a description of a material. | The chemical formula is: AgSbPbS3.
The Raman spectrum shows main peaks at: 164.6cm-1(0.12), 236.2cm-1(0.13), 260.1cm-1(0.27), 303.0cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-560848 | 164.6cm-1(0.12), 236.2cm-1(0.13), 260.1cm-1(0.27), 303.0cm-1(1.0) | 5.87 12.42 7.57
90 91 90
Ag 0.237 0.258 0.374
Ag 0.763 0.742 0.626
Ag 0.763 0.758 0.126
Ag 0.237 0.242 0.874
Sb 0.733 0.086 0.131
Sb 0.267 0.586 0.369
Sb 0.267 0.914 0.869
Sb 0.733 0.414 0.631
Pb 0.753 0.420 0.148
Pb 0.753 0.080 0.648
Pb 0.247 0.920 0.352
Pb 0.247 0.580 0.852
S 0.256 0.433 0.148
S 0.144 0.376 0.628
S 0... |
Below is a description of a material. | The chemical formula is: Th2AuF11.
The Raman spectrum shows main peaks at: 126.4cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-29890 | 126.4cm-1(1.0) | 8.60 8.60 8.60
97 97 137
F 0.395 0.634 0.029
F 0.605 0.366 0.971
F 0.634 0.605 0.239
F 0.366 0.395 0.761
F 0.105 0.134 0.239
F 0.134 0.895 0.029
F 1.000 0.500 0.500
F 0.500 0.000 0.500
F 0.000 0.000 0.500
F 1.000 0.500 0.000
F 0.500 -0.000 0.000
F 0.500 0.500 0.500
F 0.558 0.250 0.308
F 0.250 0.942 0.692
F 0.250 0.558 ... |
Below is a description of a material. | The chemical formula is: TbCsS2.
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-9085 | 212.3cm-1(1.0), 269.6cm-1(0.34) | 8.27 8.27 8.27
28 28 28
S 0.772 0.772 0.772
S 0.228 0.228 0.228
Cs 0.000 0.000 0.000
Tb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CdSiCu2S4.
The Raman spectrum shows main peaks at: 193.2cm-1(0.03), 255.3cm-1(0.16), 288.7cm-1(0.36), 298.2cm-1(0.38), 312.6cm-1(0.32), 379.4cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-6449 | 193.2cm-1(0.03), 255.3cm-1(0.16), 288.7cm-1(0.36), 298.2cm-1(0.38), 312.6cm-1(0.32), 379.4cm-1(1.0) | 7.54 6.38 6.19
90 90 90
Si 0.500 0.680 0.123
Si 0.000 0.320 0.623
S 0.500 0.355 0.034
S 0.500 0.711 0.469
S 0.000 0.289 0.969
S 0.226 0.157 0.494
S 0.774 0.157 0.494
S 0.726 0.843 0.994
S 0.000 0.645 0.534
S 0.274 0.843 0.994
Cu 0.748 0.175 0.130
Cu 0.752 0.825 0.630
Cu 0.252 0.175 0.130
Cu 0.248 0.825 0.630
Cd 0.000 0... |
Below is a description of a material. | The chemical formula is: CaNb2O4.
The Raman spectrum shows main peaks at: 269.6cm-1(1.0), 288.7cm-1(0.67), 331.7cm-1(0.36), 417.6cm-1(0.38).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-29792 | 269.6cm-1(1.0), 288.7cm-1(0.67), 331.7cm-1(0.36), 417.6cm-1(0.38) | 5.06 11.83 5.85
90 90 90
Nb 0.341 0.246 0.250
Nb 0.341 0.254 0.750
Nb 0.659 0.754 0.750
Nb 0.659 0.746 0.250
Nb 0.844 0.250 0.000
Nb 0.156 0.750 0.500
Nb 0.156 0.750 0.000
Nb 0.844 0.250 0.500
Ca 0.310 0.996 0.750
Ca 0.310 0.504 0.250
Ca 0.690 0.004 0.250
Ca 0.690 0.496 0.750
O 0.508 0.137 0.995
O 0.508 0.363 0.005
O 0... |
Below is a description of a material. | The chemical formula is: ZnH2SeO5.
The Raman spectrum shows main peaks at: 379.4cm-1(0.05), 408.0cm-1(0.03), 436.7cm-1(0.05), 775.6cm-1(0.38), 823.4cm-1(1.0), 871.1cm-1(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-23969 | 379.4cm-1(0.05), 408.0cm-1(0.03), 436.7cm-1(0.05), 775.6cm-1(0.38), 823.4cm-1(1.0), 871.1cm-1(0.17) | 5.34 5.34 7.62
106 106 99
H 0.138 0.037 0.204
H 0.963 0.862 0.296
H 0.862 0.963 0.796
H 0.037 0.138 0.704
O 0.309 0.704 0.573
O 0.296 0.691 0.927
O 0.691 0.296 0.427
O 0.704 0.309 0.073
O 0.757 0.688 0.843
O 0.312 0.243 0.657
O 0.243 0.312 0.157
O 0.688 0.757 0.343
O 0.876 0.124 0.750
O 0.124 0.876 0.250
Zn 0.000 0.500... |
Below is a description of a material. | The chemical formula is: PrBS3.
The Raman spectrum shows main peaks at: 97.7cm-1(0.04), 174.1cm-1(0.22), 193.2cm-1(0.15), 217.1cm-1(0.12), 226.6cm-1(0.12), 264.8cm-1(0.17), 303.0cm-1(0.14), 408.0cm-1(0.71), 451.0cm-1(1.0), 813.8cm-1(0.5), 852.0cm-1(0.71).
Generate atomic structure description with lattice lengths, angl... | mp-862754 | 97.7cm-1(0.04), 174.1cm-1(0.22), 193.2cm-1(0.15), 217.1cm-1(0.12), 226.6cm-1(0.12), 264.8cm-1(0.17), 303.0cm-1(0.14), 408.0cm-1(0.71), 451.0cm-1(1.0), 813.8cm-1(0.5), 852.0cm-1(0.71) | 7.56 5.92 8.87
90 90 90
Pr 0.114 0.928 0.433
Pr 0.886 0.072 0.933
Pr 0.386 0.428 0.933
Pr 0.614 0.572 0.433
B 0.147 0.403 0.605
B 0.853 0.597 0.105
B 0.353 0.903 0.105
B 0.647 0.097 0.605
S 0.174 0.159 0.727
S 0.826 0.841 0.227
S 0.326 0.659 0.227
S 0.674 0.341 0.727
S 0.799 0.864 0.637
S 0.201 0.136 0.137
S 0.701 0.36... |
Below is a description of a material. | The chemical formula is: Cs2SiF6.
The Raman spectrum shows main peaks at: 64.3cm-1(0.05), 374.6cm-1(0.13), 618.1cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-4047 | 64.3cm-1(0.05), 374.6cm-1(0.13), 618.1cm-1(1.0) | 6.24 6.24 6.24
60 60 60
F 0.806 0.194 0.194
F 0.806 0.194 0.806
F 0.194 0.806 0.194
F 0.194 0.806 0.806
F 0.806 0.806 0.194
F 0.194 0.194 0.806
Si 0.000 0.000 0.000
Cs 0.750 0.750 0.750
Cs 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ca2PN3.
The Raman spectrum shows main peaks at: 145.5cm-1(0.1), 155.0cm-1(0.11), 217.1cm-1(0.05), 245.7cm-1(0.16), 293.5cm-1(0.27), 341.2cm-1(0.05), 369.8cm-1(0.13), 441.5cm-1(0.61), 489.2cm-1(0.05), 584.7cm-1(0.09), 618.1cm-1(0.83), 914.1cm-1(0.68), 933.2cm-1(1.0).
Generate atomic structure de... | mp-8977 | 145.5cm-1(0.1), 155.0cm-1(0.11), 217.1cm-1(0.05), 245.7cm-1(0.16), 293.5cm-1(0.27), 341.2cm-1(0.05), 369.8cm-1(0.13), 441.5cm-1(0.61), 489.2cm-1(0.05), 584.7cm-1(0.09), 618.1cm-1(0.83), 914.1cm-1(0.68), 933.2cm-1(1.0) | 5.74 5.74 11.18
90 90 126
N 0.460 0.040 0.750
N 0.040 0.460 0.250
N 0.540 0.960 0.250
N 0.960 0.540 0.750
N 0.912 0.088 0.860
N 0.088 0.912 0.140
N 0.588 0.412 0.360
N 0.160 0.840 0.549
N 0.660 0.340 0.951
N 0.340 0.660 0.049
N 0.840 0.160 0.451
N 0.412 0.588 0.640
P 0.256 0.744 0.665
P 0.244 0.756 0.165
P 0.744 0.256 ... |
Below is a description of a material. | The chemical formula is: BaAl2O4.
The Raman spectrum shows main peaks at: 59.5cm-1(0.05), 78.6cm-1(0.08), 126.4cm-1(0.03), 207.5cm-1(0.21), 264.8cm-1(0.03), 408.0cm-1(1.0), 565.6cm-1(0.11), 828.1cm-1(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-3828 | 59.5cm-1(0.05), 78.6cm-1(0.08), 126.4cm-1(0.03), 207.5cm-1(0.21), 264.8cm-1(0.03), 408.0cm-1(1.0), 565.6cm-1(0.11), 828.1cm-1(0.23) | 5.20 5.20 8.90
90 90 120
O 0.667 0.333 0.250
O 0.333 0.667 0.750
O 0.000 0.350 0.500
O 0.650 0.650 0.500
O 0.350 0.000 0.500
O 0.650 0.000 0.000
O 0.000 0.650 0.000
O 0.350 0.350 0.000
Al 0.333 0.667 0.554
Al 0.667 0.333 0.054
Al 0.667 0.333 0.446
Al 0.333 0.667 0.946
Ba 0.000 0.000 0.750
Ba 0.000 0.000 0.250 |
Below is a description of a material. | The chemical formula is: TlCdBr3.
The Raman spectrum shows main peaks at: 69.1cm-1(0.39), 140.7cm-1(1.0), 159.8cm-1(0.57).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-28219 | 69.1cm-1(0.39), 140.7cm-1(1.0), 159.8cm-1(0.57) | 9.25 4.10 15.17
90 90 90
Br 0.524 0.250 0.394
Br 0.476 0.750 0.606
Br 0.024 0.250 0.106
Br 0.976 0.750 0.894
Br 0.662 0.250 0.992
Br 0.338 0.750 0.008
Br 0.162 0.250 0.508
Br 0.838 0.750 0.492
Br 0.707 0.750 0.215
Br 0.293 0.250 0.785
Br 0.207 0.750 0.285
Br 0.793 0.250 0.715
Cd 0.668 0.250 0.557
Cd 0.332 0.750 0.443
C... |
Below is a description of a material. | The chemical formula is: K5AuI2O2.
The Raman spectrum shows main peaks at: 54.8cm-1(0.15), 93.0cm-1(0.14), 116.8cm-1(0.14), 131.2cm-1(0.09), 193.2cm-1(0.64), 217.1cm-1(0.33), 551.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-558332 | 54.8cm-1(0.15), 93.0cm-1(0.14), 116.8cm-1(0.14), 131.2cm-1(0.09), 193.2cm-1(0.64), 217.1cm-1(0.33), 551.3cm-1(1.0) | 7.21 14.03 5.52
90 90 90
K 0.332 0.601 0.500
K 0.168 0.101 0.500
K 0.602 0.738 0.000
K 0.500 0.000 0.000
K 0.668 0.399 0.500
K 0.832 0.899 0.500
K 0.898 0.238 0.000
K 0.398 0.262 0.000
K 0.102 0.762 0.000
K 0.000 0.500 0.000
Au 0.500 0.500 0.000
Au 0.000 0.000 0.000
I 0.650 0.145 0.500
I 0.350 0.855 0.500
I 0.150 0.355... |
Below is a description of a material. | The chemical formula is: Nd2Ta2Cl2O7.
The Raman spectrum shows main peaks at: 116.8cm-1(0.03), 236.2cm-1(0.03), 288.7cm-1(0.14), 312.6cm-1(0.16), 360.3cm-1(0.13), 455.8cm-1(0.04), 575.1cm-1(0.39), 632.4cm-1(0.44), 684.9cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom t... | mp-559243 | 116.8cm-1(0.03), 236.2cm-1(0.03), 288.7cm-1(0.14), 312.6cm-1(0.16), 360.3cm-1(0.13), 455.8cm-1(0.04), 575.1cm-1(0.39), 632.4cm-1(0.44), 684.9cm-1(1.0) | 7.91 7.91 6.88
112 112 28
Nd 0.692 0.692 0.165
Nd 0.308 0.308 0.835
Ta 0.035 0.035 0.800
Ta 0.965 0.965 0.200
Cl 0.321 0.321 0.434
Cl 0.679 0.679 0.566
O 0.545 0.545 0.838
O 0.455 0.455 0.162
O 0.082 0.082 0.153
O 0.000 0.000 0.500
O 0.176 0.176 0.931
O 0.918 0.918 0.847
O 0.824 0.824 0.069 |
Below is a description of a material. | The chemical formula is: TbBi2BrO4.
The Raman spectrum shows main peaks at: 59.5cm-1(0.04), 121.6cm-1(0.11), 298.2cm-1(0.21), 431.9cm-1(0.11), 460.6cm-1(0.09), 536.9cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-549475 | 59.5cm-1(0.04), 121.6cm-1(0.11), 298.2cm-1(0.21), 431.9cm-1(0.11), 460.6cm-1(0.09), 536.9cm-1(1.0) | 3.87 3.87 9.09
90 90 90
O 0.500 0.000 0.151
O 0.000 0.500 0.849
O 0.000 0.500 0.151
O 0.500 0.000 0.849
Bi 0.500 0.500 0.274
Bi 0.500 0.500 0.726
Br 0.000 0.000 0.500
Tb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Cs2Li3GaO4.
The Raman spectrum shows main peaks at: 326.9cm-1(0.07), 412.8cm-1(0.06), 489.2cm-1(0.06), 522.6cm-1(0.22), 536.9cm-1(0.27), 584.7cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-555140 | 326.9cm-1(0.07), 412.8cm-1(0.06), 489.2cm-1(0.06), 522.6cm-1(0.22), 536.9cm-1(0.27), 584.7cm-1(1.0) | 8.07 8.07 8.07
143 103 87
Cs 0.872 0.238 0.111
Cs 0.128 0.762 0.889
Cs 0.372 0.262 0.634
Cs 0.628 0.738 0.366
Li 0.990 0.750 0.240
Li 0.490 0.250 0.240
Li 0.510 0.750 0.760
Li 0.750 0.750 0.000
Li 0.010 0.250 0.760
Li 0.250 0.250 0.000
Ga 0.250 0.750 0.500
Ga 0.750 0.250 0.500
O 0.556 0.941 0.148
O 0.707 0.559 0.615
O ... |
Below is a description of a material. | The chemical formula is: KTlBr4.
The Raman spectrum shows main peaks at: 64.3cm-1(0.09), 169.3cm-1(1.0), 198.0cm-1(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-28048 | 64.3cm-1(0.09), 169.3cm-1(1.0), 198.0cm-1(0.22) | 7.95 10.26 10.44
90 90 90
K 0.180 0.250 0.750
K 0.320 0.750 0.750
K 0.820 0.750 0.250
K 0.680 0.250 0.250
Br 0.359 0.195 0.042
Br 0.359 0.305 0.458
Br 0.141 0.695 0.458
Br 0.141 0.805 0.042
Br 0.641 0.805 0.958
Br 0.641 0.695 0.542
Br 0.859 0.305 0.542
Br 0.859 0.195 0.958
Br 0.994 0.046 0.325
Br 0.994 0.454 0.175
Br 0... |
Below is a description of a material. | The chemical formula is: LaCl3.
The Raman spectrum shows main peaks at: 102.5cm-1(0.07), 178.9cm-1(0.59), 202.8cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-22896 | 102.5cm-1(0.07), 178.9cm-1(0.59), 202.8cm-1(1.0) | 7.43 7.43 4.31
90 90 120
Cl 0.914 0.303 0.250
Cl 0.303 0.388 0.750
Cl 0.086 0.697 0.750
Cl 0.697 0.612 0.250
Cl 0.388 0.086 0.250
Cl 0.612 0.914 0.750
La 0.333 0.667 0.250
La 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: Zn4B6O13.
The Raman spectrum shows main peaks at: 188.4cm-1(0.21), 250.5cm-1(0.09), 403.3cm-1(1.0), 465.3cm-1(0.27), 718.3cm-1(0.62), 823.4cm-1(0.34).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-4812 | 188.4cm-1(0.21), 250.5cm-1(0.09), 403.3cm-1(1.0), 465.3cm-1(0.27), 718.3cm-1(0.62), 823.4cm-1(0.34) | 6.47 6.47 6.47
109 109 109
B 0.250 0.750 0.500
B 0.500 0.750 0.250
B 0.500 0.250 0.750
B 0.750 0.500 0.250
B 0.250 0.500 0.750
B 0.750 0.250 0.500
O 0.720 0.445 0.445
O 0.000 0.555 0.275
O 0.555 0.275 -0.000
O 0.000 0.275 0.555
O 0.725 0.280 0.725
O 0.555 0.000 0.275
O 0.275 0.000 0.555
O 0.275 0.555 0.000
O 0.445 0.44... |
Below is a description of a material. | The chemical formula is: InSb2Se4Br.
The Raman spectrum shows main peaks at: 116.8cm-1(0.19), 150.3cm-1(0.99), 183.7cm-1(1.0), 212.3cm-1(0.55).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-570321 | 116.8cm-1(0.19), 150.3cm-1(0.99), 183.7cm-1(1.0), 212.3cm-1(0.55) | 10.54 10.54 11.85
118 118 21
In 0.661 0.661 0.434
In 0.339 0.339 0.566
Sb 0.706 0.706 0.100
Sb 0.294 0.294 0.900
Sb 0.050 0.050 0.777
Sb 0.950 0.950 0.223
Se 0.099 0.099 0.029
Se 0.677 0.677 0.857
Se 0.323 0.323 0.143
Se 0.464 0.464 0.792
Se 0.215 0.215 0.342
Se 0.536 0.536 0.208
Se 0.785 0.785 0.658
Se 0.901 0.901 0.9... |
Below is a description of a material. | The chemical formula is: TeO3.
The Raman spectrum shows main peaks at: 326.9cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-2552 | 326.9cm-1(1.0) | 5.23 5.23 5.23
56 56 56
O 0.391 0.109 0.750
O 0.109 0.750 0.391
O 0.750 0.391 0.109
O 0.609 0.891 0.250
O 0.891 0.250 0.609
O 0.250 0.609 0.891
Te 0.000 0.000 0.000
Te 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ba2CdTe3.
The Raman spectrum shows main peaks at: 73.9cm-1(0.22), 107.3cm-1(0.35), 116.8cm-1(0.42), 150.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-16904 | 73.9cm-1(0.22), 107.3cm-1(0.35), 116.8cm-1(0.42), 150.3cm-1(1.0) | 9.76 4.73 18.96
90 90 90
Cd 0.631 0.250 0.136
Cd 0.869 0.750 0.636
Cd 0.131 0.250 0.364
Cd 0.369 0.750 0.864
Te 0.610 0.750 0.571
Te 0.390 0.250 0.429
Te 0.110 0.750 0.929
Te 0.890 0.250 0.071
Te 0.488 0.750 0.097
Te 0.012 0.250 0.597
Te 0.988 0.750 0.403
Te 0.512 0.250 0.903
Te 0.695 0.250 0.280
Te 0.305 0.750 0.720
T... |
Below is a description of a material. | The chemical formula is: BaTi2O5.
The Raman spectrum shows main peaks at: 112.1cm-1(0.11), 140.7cm-1(0.18), 193.2cm-1(0.08), 260.1cm-1(0.39), 279.1cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-558159 | 112.1cm-1(0.11), 140.7cm-1(0.18), 193.2cm-1(0.08), 260.1cm-1(0.39), 279.1cm-1(1.0) | 10.26 3.91 10.88
90 90 90
Ba 0.051 0.250 0.176
Ba 0.449 0.750 0.676
Ba 0.551 0.250 0.324
Ba 0.949 0.750 0.824
Ti 0.233 0.750 0.397
Ti 0.854 0.750 0.408
Ti 0.146 0.250 0.592
Ti 0.354 0.750 0.092
Ti 0.733 0.750 0.103
Ti 0.267 0.250 0.897
Ti 0.767 0.250 0.603
Ti 0.646 0.250 0.908
O 0.235 0.750 0.219
O 0.327 0.250 0.070
O ... |
Below is a description of a material. | The chemical formula is: CaCd2P2.
The Raman spectrum shows main peaks at: 78.6cm-1(0.11), 255.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-9570 | 78.6cm-1(0.11), 255.3cm-1(1.0) | 4.25 4.25 6.90
90 90 119
P 0.667 0.333 0.237
P 0.333 0.667 0.763
Ca 0.000 0.000 0.000
Cd 0.333 0.667 0.362
Cd 0.667 0.333 0.638 |
Below is a description of a material. | The chemical formula is: TeO2.
The Raman spectrum shows main peaks at: 178.9cm-1(0.05), 293.5cm-1(0.03), 408.0cm-1(0.59), 565.6cm-1(0.1), 646.7cm-1(1.0), 780.4cm-1(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-8377 | 178.9cm-1(0.05), 293.5cm-1(0.03), 408.0cm-1(0.59), 565.6cm-1(0.1), 646.7cm-1(1.0), 780.4cm-1(0.14) | 4.26 4.93 8.52
90 90 90
O 0.278 0.641 0.041
O 0.778 0.859 0.959
O 0.722 0.141 0.459
O 0.222 0.359 0.541
O 0.684 0.272 0.787
O 0.184 0.228 0.213
O 0.316 0.772 0.713
O 0.816 0.728 0.287
Te 0.857 0.526 0.101
Te 0.357 0.974 0.899
Te 0.143 0.026 0.399
Te 0.643 0.474 0.601 |
Below is a description of a material. | The chemical formula is: Li8Bi2PdO10.
The Raman spectrum shows main peaks at: 207.5cm-1(0.05), 260.1cm-1(0.03), 436.7cm-1(0.04), 494.0cm-1(0.25), 532.2cm-1(0.48), 551.3cm-1(0.88), 632.4cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-560555 | 207.5cm-1(0.05), 260.1cm-1(0.03), 436.7cm-1(0.04), 494.0cm-1(0.25), 532.2cm-1(0.48), 551.3cm-1(0.88), 632.4cm-1(1.0) | 5.27 5.27 11.03
104 104 47
Li 0.379 0.379 0.538
Li 0.749 0.749 0.092
Li 0.918 0.918 0.385
Li 0.082 0.082 0.615
Li 0.251 0.251 0.908
Li 0.621 0.621 0.462
Li 0.454 0.454 0.195
Li 0.546 0.546 0.805
Bi 0.815 0.815 0.719
Bi 0.185 0.185 0.281
Pd 0.000 0.000 0.000
O 0.037 0.037 0.832
O 0.325 0.325 0.742
O 0.675 0.675 0.258
O ... |
Below is a description of a material. | The chemical formula is: LiBiF6.
The Raman spectrum shows main peaks at: 231.4cm-1(0.08), 503.5cm-1(0.05), 551.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-27419 | 231.4cm-1(0.08), 503.5cm-1(0.05), 551.3cm-1(1.0) | 5.56 5.56 5.56
55 55 55
Li 0.500 0.500 0.500
F 0.388 0.748 0.114
F 0.114 0.388 0.748
F 0.748 0.114 0.388
F 0.886 0.612 0.252
F 0.252 0.886 0.612
F 0.612 0.252 0.886
Bi 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: K2UO4.
The Raman spectrum shows main peaks at: 164.6cm-1(0.02), 207.5cm-1(0.03), 694.5cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-3808 | 164.6cm-1(0.02), 207.5cm-1(0.03), 694.5cm-1(1.0) | 7.34 7.34 7.34
145 145 49
O 0.500 0.000 0.500
O 0.000 0.500 0.500
O 0.145 0.145 0.000
O 0.855 0.855 0.000
K 0.652 0.652 0.000
K 0.348 0.348 0.000
U 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SnS.
The Raman spectrum shows main peaks at: 93.0cm-1(0.11), 159.8cm-1(0.56), 188.4cm-1(0.92), 221.9cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-2231 | 93.0cm-1(0.11), 159.8cm-1(0.56), 188.4cm-1(0.92), 221.9cm-1(1.0) | 11.09 3.98 4.22
90 90 90
S 0.353 0.250 0.022
S 0.647 0.750 0.978
S 0.147 0.750 0.522
S 0.853 0.250 0.478
Sn 0.618 0.250 0.393
Sn 0.382 0.750 0.607
Sn 0.882 0.750 0.893
Sn 0.118 0.250 0.107 |
Below is a description of a material. | The chemical formula is: SmCuSe2.
The Raman spectrum shows main peaks at: 64.3cm-1(0.2), 88.2cm-1(1.0), 121.6cm-1(0.51), 145.5cm-1(0.22), 169.3cm-1(0.58), 188.4cm-1(0.97), 202.8cm-1(0.68).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-11793 | 64.3cm-1(0.2), 88.2cm-1(1.0), 121.6cm-1(0.51), 145.5cm-1(0.22), 169.3cm-1(0.58), 188.4cm-1(0.97), 202.8cm-1(0.68) | 6.52 7.33 7.05
90 96 90
Cu 0.063 0.163 0.045
Cu 0.937 0.837 0.955
Cu 0.063 0.337 0.545
Cu 0.937 0.663 0.455
Se 0.419 0.278 0.502
Se 0.419 0.222 0.002
Se 0.581 0.778 0.998
Se 0.581 0.722 0.498
Se 0.894 0.393 0.221
Se 0.106 0.893 0.279
Se 0.106 0.607 0.779
Se 0.894 0.107 0.721
Sm 0.693 0.456 0.801
Sm 0.307 0.956 0.699
Sm... |
Below is a description of a material. | The chemical formula is: InSbS3.
The Raman spectrum shows main peaks at: 59.5cm-1(0.04), 231.4cm-1(0.19), 250.5cm-1(0.43), 279.1cm-1(1.0), 307.8cm-1(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-21365 | 59.5cm-1(0.04), 231.4cm-1(0.19), 250.5cm-1(0.43), 279.1cm-1(1.0), 307.8cm-1(0.15) | 9.25 3.84 13.01
90 90 90
S 0.313 0.750 0.292
S 0.687 0.250 0.708
S 0.813 0.750 0.208
S 0.187 0.250 0.792
S 0.656 0.750 0.479
S 0.344 0.250 0.521
S 0.156 0.750 0.021
S 0.844 0.250 0.979
S 0.501 0.250 0.118
S 0.499 0.750 0.882
S 0.001 0.250 0.382
S 0.999 0.750 0.618
In 0.345 0.250 0.956
In 0.655 0.750 0.044
In 0.845 0.25... |
Below is a description of a material. | The chemical formula is: KGaBr4.
The Raman spectrum shows main peaks at: 97.7cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-28680 | 97.7cm-1(1.0) | 13.13 13.13 13.13
115 115 115
K 0.879 0.093 0.696
K 0.093 0.696 0.879
K 0.696 0.879 0.093
K 0.196 0.593 0.379
K 0.593 0.379 0.196
K 0.379 0.196 0.593
Ga 0.875 0.684 0.085
Ga 0.684 0.085 0.875
Ga 0.085 0.875 0.684
Ga 0.585 0.184 0.375
Ga 0.184 0.375 0.585
Ga 0.375 0.585 0.184
Br 0.978 0.910 0.127
Br 0.910 0.127 0.978
Br... |
Below is a description of a material. | The chemical formula is: Cd3AsCl3.
The Raman spectrum shows main peaks at: 69.1cm-1(0.91).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-27899 | 69.1cm-1(0.91) | 13.16 8.05 7.00
90 90 90
Cl 0.333 0.018 0.796
Cl 0.167 0.982 0.296
Cl 0.667 0.518 0.204
Cl 0.833 0.482 0.704
Cl 0.667 0.982 0.204
Cl 0.833 0.018 0.704
Cl 0.333 0.482 0.796
Cl 0.167 0.518 0.296
Cl 0.917 0.750 0.299
Cl 0.583 0.250 0.799
Cl 0.083 0.250 0.701
Cl 0.417 0.750 0.201
As 0.084 0.750 0.852
As 0.416 0.250 0.352
A... |
Below is a description of a material. | The chemical formula is: Rb3BP2.
The Raman spectrum shows main peaks at: 83.4cm-1(0.13), 102.5cm-1(0.47), 121.6cm-1(0.18), 360.3cm-1(0.04), 489.2cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-9720 | 83.4cm-1(0.13), 102.5cm-1(0.47), 121.6cm-1(0.18), 360.3cm-1(0.04), 489.2cm-1(1.0) | 6.61 6.61 9.32
104 104 87
B 0.216 0.784 0.250
B 0.784 0.216 0.750
P 0.095 0.656 0.355
P 0.344 0.905 0.145
P 0.656 0.095 0.855
P 0.905 0.344 0.645
Rb 0.756 0.654 0.982
Rb 0.346 0.244 0.518
Rb 0.244 0.346 0.018
Rb 0.654 0.756 0.482
Rb 0.154 0.846 0.750
Rb 0.846 0.154 0.250 |
Below is a description of a material. | The chemical formula is: Li2B2S5.
The Raman spectrum shows main peaks at: 112.1cm-1(0.05), 131.2cm-1(0.04), 298.2cm-1(0.21), 374.6cm-1(0.11), 436.7cm-1(1.0), 489.2cm-1(0.64), 842.5cm-1(0.26), 909.3cm-1(0.49), 961.8cm-1(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | mp-29410 | 112.1cm-1(0.05), 131.2cm-1(0.04), 298.2cm-1(0.21), 374.6cm-1(0.11), 436.7cm-1(1.0), 489.2cm-1(0.64), 842.5cm-1(0.26), 909.3cm-1(0.49), 961.8cm-1(0.09) | 8.54 8.54 6.79
90 90 44
Li 0.770 0.770 0.000
Li 0.230 0.230 0.500
Li 0.230 0.230 0.000
Li 0.770 0.770 0.500
B 0.272 0.553 0.750
B 0.447 0.728 0.750
B 0.728 0.447 0.250
B 0.553 0.272 0.250
S 0.471 0.921 0.750
S 0.079 0.529 0.750
S 0.921 0.471 0.250
S 0.529 0.079 0.250
S 0.700 0.431 0.750
S 0.569 0.300 0.750
S 0.300 0.56... |
Below is a description of a material. | The chemical formula is: Ba2TiOF6.
The Raman spectrum shows main peaks at: 164.6cm-1(0.03), 269.6cm-1(0.1), 374.6cm-1(0.04), 642.0cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-561256 | 164.6cm-1(0.03), 269.6cm-1(0.1), 374.6cm-1(0.04), 642.0cm-1(1.0) | 7.34 7.34 7.20
117 117 78
Ba 0.582 0.823 0.156
Ba 0.174 0.826 0.502
Ba 0.826 0.174 0.002
Ba 0.823 0.582 0.656
Ti 0.332 0.320 0.088
Ti 0.320 0.332 0.588
O 0.267 0.394 0.362
O 0.394 0.267 0.862
F 0.927 0.845 0.109
F 0.602 0.429 0.766
F 0.055 0.393 0.945
F 0.238 0.604 0.766
F 0.239 0.048 0.979
F 0.847 0.556 0.285
F 0.556 ... |
Below is a description of a material. | The chemical formula is: Mg3P2O8.
The Raman spectrum shows main peaks at: 279.1cm-1(0.1), 331.7cm-1(1.0), 365.1cm-1(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-560623 | 279.1cm-1(0.1), 331.7cm-1(1.0), 365.1cm-1(0.23) | 5.91 4.75 10.23
90 90 90
Mg 0.239 0.489 0.777
Mg 0.761 0.989 0.723
Mg 0.239 0.011 0.277
Mg 0.500 0.000 -0.000
Mg 0.761 0.511 0.223
Mg 0.500 0.500 0.500
P 0.744 0.074 0.403
P 0.256 0.574 0.097
P 0.256 0.926 0.597
P 0.744 0.426 0.903
O 0.276 0.252 0.105
O 0.743 0.314 0.044
O 0.724 0.748 0.895
O 0.468 0.770 0.662
O 0.942 ... |
Below is a description of a material. | The chemical formula is: Rb2S.
The Raman spectrum shows main peaks at: 83.4cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-8041 | 83.4cm-1(1.0) | 5.46 5.46 5.46
60 60 60
S 0.000 0.000 0.000
Rb 0.750 0.750 0.750
Rb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: As2PbO4.
The Raman spectrum shows main peaks at: 78.6cm-1(0.31), 112.1cm-1(0.58), 140.7cm-1(0.77), 159.8cm-1(0.48), 178.9cm-1(0.95), 212.3cm-1(1.0), 236.2cm-1(0.34).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-28537 | 78.6cm-1(0.31), 112.1cm-1(0.58), 140.7cm-1(0.77), 159.8cm-1(0.48), 178.9cm-1(0.95), 212.3cm-1(1.0), 236.2cm-1(0.34) | 7.05 11.73 6.10
90 111 90
O 0.545 0.085 0.749
O 0.455 0.585 0.751
O 0.455 0.915 0.251
O 0.545 0.415 0.249
O 0.797 0.028 0.523
O 0.203 0.528 0.977
O 0.203 0.972 0.477
O 0.797 0.472 0.023
O 0.188 0.199 0.519
O 0.812 0.699 0.981
O 0.812 0.801 0.481
O 0.188 0.301 0.019
O 0.807 0.268 0.210
O 0.193 0.768 0.290
O 0.193 0.732 ... |
Below is a description of a material. | The chemical formula is: TbLiP4O12.
The Raman spectrum shows main peaks at: 150.3cm-1(0.07), 193.2cm-1(0.08), 312.6cm-1(0.59), 346.0cm-1(0.16), 384.2cm-1(1.0), 403.3cm-1(0.37).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-18194 | 150.3cm-1(0.07), 193.2cm-1(0.08), 312.6cm-1(0.59), 346.0cm-1(0.16), 384.2cm-1(1.0), 403.3cm-1(0.37) | 8.86 8.86 9.59
122 122 46
Li 0.707 0.293 0.250
Li 0.293 0.707 0.750
O 0.605 0.170 0.458
O 0.434 0.437 0.798
O 0.563 0.566 0.702
O 0.566 0.563 0.202
O 0.437 0.434 0.298
O 0.669 0.821 0.842
O 0.179 0.331 0.658
O 0.331 0.179 0.158
O 0.821 0.669 0.342
O 0.471 0.218 0.923
O 0.988 0.151 0.415
O 0.830 0.395 0.042
O 0.395 0.83... |
Below is a description of a material. | The chemical formula is: AlN.
The Raman spectrum shows main peaks at: 608.5cm-1(1.0), 656.3cm-1(0.95).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-661 | 608.5cm-1(1.0), 656.3cm-1(0.95) | 3.11 3.11 4.98
90 90 120
N 0.667 0.333 0.881
N 0.333 0.667 0.381
Al 0.667 0.333 0.499
Al 0.333 0.667 0.999 |
Below is a description of a material. | The chemical formula is: K2PtSe2.
The Raman spectrum shows main peaks at: 126.4cm-1(0.07), 178.9cm-1(0.39), 217.1cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-8621 | 126.4cm-1(0.07), 178.9cm-1(0.39), 217.1cm-1(1.0) | 6.37 6.37 6.37
145 110 80
K 0.700 0.200 0.500
K 0.300 0.800 0.500
Se 0.221 0.500 0.721
Se 0.779 0.500 0.279
Pt 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TaSbRu.
The Raman spectrum shows main peaks at: 164.6cm-1(1.0), 236.2cm-1(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-31454 | 164.6cm-1(1.0), 236.2cm-1(0.3) | 4.33 4.33 4.33
60 60 60
Ru 0.250 0.250 0.250
Sb 0.500 0.500 0.500
Ta 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li8PbO6.
The Raman spectrum shows main peaks at: 183.7cm-1(0.04), 283.9cm-1(0.04), 388.9cm-1(0.13), 422.4cm-1(0.36), 446.2cm-1(0.1), 513.1cm-1(0.39), 560.8cm-1(0.66), 613.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-22538 | 183.7cm-1(0.04), 283.9cm-1(0.04), 388.9cm-1(0.13), 422.4cm-1(0.36), 446.2cm-1(0.1), 513.1cm-1(0.39), 560.8cm-1(0.66), 613.3cm-1(1.0) | 6.11 6.11 6.11
53 53 53
Li 0.348 0.348 0.348
Li 0.492 0.101 0.770
Li 0.770 0.492 0.101
Li 0.101 0.770 0.492
Li 0.508 0.899 0.230
Li 0.230 0.508 0.899
Li 0.652 0.652 0.652
Li 0.899 0.230 0.508
O 0.242 0.902 0.605
O 0.098 0.395 0.758
O 0.758 0.098 0.395
O 0.605 0.242 0.902
O 0.902 0.605 0.242
O 0.395 0.758 0.098
Pb 0.000... |
Below is a description of a material. | The chemical formula is: KLiSi2O5.
The Raman spectrum shows main peaks at: 245.7cm-1(0.15), 336.4cm-1(0.09), 374.6cm-1(0.05), 393.7cm-1(0.05), 474.9cm-1(0.11), 508.3cm-1(0.4), 541.7cm-1(1.0), 599.0cm-1(0.05), 737.4cm-1(0.07), 923.6cm-1(0.05), 957.0cm-1(0.08).
Generate atomic structure description with lattice lengths, ... | mp-558102 | 245.7cm-1(0.15), 336.4cm-1(0.09), 374.6cm-1(0.05), 393.7cm-1(0.05), 474.9cm-1(0.11), 508.3cm-1(0.4), 541.7cm-1(1.0), 599.0cm-1(0.05), 737.4cm-1(0.07), 923.6cm-1(0.05), 957.0cm-1(0.08) | 6.00 4.83 8.21
90 93 90
K 0.970 0.688 0.813
K 0.030 0.188 0.187
Li 0.870 0.702 0.406
Li 0.130 0.202 0.594
Si 0.632 0.220 0.564
Si 0.441 0.134 0.894
Si 0.559 0.634 0.106
Si 0.368 0.720 0.436
O 0.856 0.350 0.506
O 0.191 0.193 0.827
O 0.404 0.396 0.501
O 0.481 0.803 0.938
O 0.366 0.707 0.236
O 0.634 0.207 0.764
O 0.596 0.... |
Below is a description of a material. | The chemical formula is: Rb3Ge4Au.
The Raman spectrum shows main peaks at: 193.2cm-1(1.0), 260.1cm-1(0.94).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-17830 | 193.2cm-1(1.0), 260.1cm-1(0.94) | 6.79 12.46 6.11
90 90 90
Ge 0.500 0.110 0.327
Ge 0.500 0.890 0.327
Ge 0.298 0.000 0.057
Ge 0.702 0.000 0.057
Ge 0.798 0.500 0.943
Ge 0.202 0.500 0.943
Ge 0.000 0.390 0.673
Ge 0.000 0.610 0.673
Rb 0.500 0.500 0.431
Rb 0.000 0.000 0.569
Rb 0.000 0.764 0.167
Rb 0.000 0.236 0.167
Rb 0.500 0.736 0.833
Rb 0.500 0.264 0.833
A... |
Below is a description of a material. | The chemical formula is: KAuI3.
The Raman spectrum shows main peaks at: 93.0cm-1(1.0), 121.6cm-1(0.16), 150.3cm-1(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-31045 | 93.0cm-1(1.0), 121.6cm-1(0.16), 150.3cm-1(0.11) | 7.25 9.11 13.27
90 121 90
K 0.307 0.891 0.751
K 0.693 0.391 0.749
K 0.693 0.109 0.249
K 0.307 0.609 0.251
I 0.767 0.839 0.472
I 0.233 0.339 0.028
I 0.233 0.161 0.528
I 0.767 0.661 0.972
I 0.178 0.010 0.237
I 0.822 0.510 0.263
I 0.822 0.990 0.763
I 0.178 0.490 0.737
I 0.321 0.830 0.027
I 0.679 0.330 0.473
I 0.679 0.170 ... |
Below is a description of a material. | The chemical formula is: In5S5Cl.
The Raman spectrum shows main peaks at: 83.4cm-1(0.04), 121.6cm-1(0.16), 164.6cm-1(0.37), 250.5cm-1(0.88), 264.8cm-1(1.0), 283.9cm-1(0.89).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-31263 | 83.4cm-1(0.04), 121.6cm-1(0.16), 164.6cm-1(0.37), 250.5cm-1(0.88), 264.8cm-1(1.0), 283.9cm-1(0.89) | 8.87 3.91 14.74
90 93 90
In 0.340 0.750 0.553
In 0.660 0.250 0.447
In 0.861 0.750 0.940
In 0.139 0.250 0.060
In 0.034 0.250 0.642
In 0.966 0.750 0.358
In 0.756 0.250 0.714
In 0.244 0.750 0.286
In 0.368 0.250 0.837
In 0.632 0.750 0.163
Cl 0.671 0.250 0.001
Cl 0.329 0.750 0.999
S 0.528 0.250 0.602
S 0.472 0.750 0.398
S 0... |
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