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: BaSi7N10.
The Raman spectrum shows main peaks at: 164.6cm-1(0.34), 207.5cm-1(0.28), 221.9cm-1(0.36), 293.5cm-1(0.33), 360.3cm-1(0.33), 374.6cm-1(0.39), 398.5cm-1(0.48), 427.1cm-1(0.71), 446.2cm-1(0.98), 594.2cm-1(1.0), 618.1cm-1(0.37), 661.1cm-1(0.22), 680.2cm-1(0.26), 704.0cm-1(0.94), 828.1cm-... | mp-29703 | 164.6cm-1(0.34), 207.5cm-1(0.28), 221.9cm-1(0.36), 293.5cm-1(0.33), 360.3cm-1(0.33), 374.6cm-1(0.39), 398.5cm-1(0.48), 427.1cm-1(0.71), 446.2cm-1(0.98), 594.2cm-1(1.0), 618.1cm-1(0.37), 661.1cm-1(0.22), 680.2cm-1(0.26), 704.0cm-1(0.94), 828.1cm-1(0.4), 847.2cm-1(0.24), 895.0cm-1(0.31), 918.8cm-1(0.31), 947.5cm-1(0.47),... | 6.88 6.74 9.64
90 106 90
N 0.966 0.086 0.637
N 0.966 0.914 0.137
N 0.782 0.112 0.328
N 0.782 0.888 0.828
N 0.592 0.079 0.022
N 0.592 0.921 0.522
N 0.385 0.001 0.737
N 0.385 0.999 0.237
N 0.172 0.963 0.437
N 0.172 0.037 0.937
N 0.226 0.383 0.789
N 0.226 0.617 0.289
N 0.926 0.658 0.631
N 0.926 0.342 0.131
N 0.515 0.667 0... |
Below is a description of a material. | The chemical formula is: Sr3YRhO6.
The Raman spectrum shows main peaks at: 121.6cm-1(0.03), 155.0cm-1(0.09), 255.3cm-1(0.26), 374.6cm-1(0.14), 474.9cm-1(0.47), 517.8cm-1(0.89), 532.2cm-1(1.0), 570.4cm-1(0.42).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-18498 | 121.6cm-1(0.03), 155.0cm-1(0.09), 255.3cm-1(0.26), 374.6cm-1(0.14), 474.9cm-1(0.47), 517.8cm-1(0.89), 532.2cm-1(1.0), 570.4cm-1(0.42) | 6.75 6.75 6.75
92 92 92
O 0.791 0.590 0.455
O 0.590 0.455 0.791
O 0.455 0.791 0.590
O 0.045 0.910 0.709
O 0.910 0.709 0.045
O 0.709 0.045 0.910
O 0.209 0.410 0.545
O 0.410 0.545 0.209
O 0.545 0.209 0.410
O 0.955 0.090 0.291
O 0.291 0.955 0.090
O 0.090 0.291 0.955
Sr 0.881 0.250 0.619
Sr 0.619 0.881 0.250
Sr 0.119 0.750... |
Below is a description of a material. | The chemical formula is: SnH4N2F2.
The Raman spectrum shows main peaks at: 298.2cm-1(0.08), 422.4cm-1(0.17), 565.6cm-1(1.0), 794.7cm-1(0.02), 976.1cm-1(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-643902 | 298.2cm-1(0.08), 422.4cm-1(0.17), 565.6cm-1(1.0), 794.7cm-1(0.02), 976.1cm-1(0.12) | 5.54 5.54 5.04
104 104 34
Sn 0.000 0.000 0.000
H 0.608 0.608 0.431
H 0.392 0.392 0.569
H 0.707 0.707 0.219
H 0.293 0.293 0.781
N 0.609 0.609 0.227
N 0.391 0.391 0.773
F 0.878 0.878 0.253
F 0.122 0.122 0.747 |
Below is a description of a material. | The chemical formula is: Cd4SiSe6.
The Raman spectrum shows main peaks at: 78.6cm-1(0.31), 112.1cm-1(0.31), 150.3cm-1(0.97), 174.1cm-1(0.34), 231.4cm-1(1.0), 408.0cm-1(0.48), 427.1cm-1(0.24), 451.0cm-1(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-17791 | 78.6cm-1(0.31), 112.1cm-1(0.31), 150.3cm-1(0.97), 174.1cm-1(0.34), 231.4cm-1(1.0), 408.0cm-1(0.48), 427.1cm-1(0.24), 451.0cm-1(0.12) | 7.37 7.37 12.77
107 107 59
Si 0.678 0.143 0.604
Si 0.143 0.678 0.104
Se 0.558 0.024 0.234
Se 0.024 0.558 0.734
Se 0.002 0.974 0.555
Se 0.974 0.002 0.055
Se 0.969 0.477 0.058
Se 0.477 0.969 0.558
Se 0.704 0.270 0.791
Se 0.270 0.704 0.291
Se 0.417 0.915 0.854
Se 0.915 0.417 0.354
Se 0.470 0.429 0.515
Se 0.429 0.470 0.015... |
Below is a description of a material. | The chemical formula is: RbCuPdSe5.
The Raman spectrum shows main peaks at: 97.7cm-1(0.11), 159.8cm-1(0.5), 193.2cm-1(0.86), 202.8cm-1(0.62), 236.2cm-1(1.0), 274.4cm-1(0.48).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-11115 | 97.7cm-1(0.11), 159.8cm-1(0.5), 193.2cm-1(0.86), 202.8cm-1(0.62), 236.2cm-1(1.0), 274.4cm-1(0.48) | 6.22 7.28 9.00
90 102 90
Cu 0.116 0.250 0.611
Cu 0.884 0.750 0.389
Se 0.038 0.750 0.653
Se 0.683 0.010 0.284
Se 0.730 0.250 0.633
Se 0.270 0.750 0.367
Se 0.683 0.490 0.284
Se 0.307 0.750 0.110
Se 0.693 0.250 0.890
Se 0.962 0.250 0.347
Se 0.317 0.990 0.716
Se 0.317 0.510 0.716
Rb 0.247 0.250 0.051
Rb 0.753 0.750 0.949
P... |
Below is a description of a material. | The chemical formula is: Nb4Ag2O11.
The Raman spectrum shows main peaks at: 64.3cm-1(0.08), 150.3cm-1(0.11), 217.1cm-1(0.04), 279.1cm-1(0.08), 326.9cm-1(0.14), 360.3cm-1(1.0), 474.9cm-1(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-984755 | 64.3cm-1(0.08), 150.3cm-1(0.11), 217.1cm-1(0.04), 279.1cm-1(0.08), 326.9cm-1(0.14), 360.3cm-1(1.0), 474.9cm-1(0.1) | 13.03 13.03 13.03
27 27 27
Nb 0.004 0.004 0.004
Nb 0.504 0.504 0.504
Nb 0.622 0.886 0.246
Nb 0.246 0.622 0.886
Nb 0.886 0.246 0.622
Nb 0.386 0.122 0.746
Nb 0.122 0.746 0.386
Nb 0.746 0.386 0.122
Ag 0.332 0.332 0.332
Ag 0.832 0.832 0.832
Ag 0.173 0.173 0.173
Ag 0.673 0.673 0.673
O 0.725 0.934 0.243
O 0.243 0.725 0.934
O... |
Below is a description of a material. | The chemical formula is: ScOF.
The Raman spectrum shows main peaks at: 212.3cm-1(0.09), 236.2cm-1(0.17), 269.6cm-1(0.2), 307.8cm-1(0.35), 322.1cm-1(0.32), 355.5cm-1(1.0), 417.6cm-1(0.37), 446.2cm-1(0.63), 556.0cm-1(0.72), 575.1cm-1(0.97), 665.8cm-1(0.08).
Generate atomic structure description with lattice lengths, angl... | mp-4662 | 212.3cm-1(0.09), 236.2cm-1(0.17), 269.6cm-1(0.2), 307.8cm-1(0.35), 322.1cm-1(0.32), 355.5cm-1(1.0), 417.6cm-1(0.37), 446.2cm-1(0.63), 556.0cm-1(0.72), 575.1cm-1(0.97), 665.8cm-1(0.08) | 5.16 5.13 5.22
90 99 90
O 0.044 0.246 0.512
O 0.044 0.254 0.012
O 0.956 0.754 0.488
O 0.956 0.746 0.988
F 0.442 0.828 0.159
F 0.442 0.672 0.659
F 0.558 0.172 0.841
F 0.558 0.328 0.341
Sc 0.808 0.472 0.712
Sc 0.192 0.972 0.788
Sc 0.192 0.528 0.288
Sc 0.808 0.028 0.212 |
Below is a description of a material. | The chemical formula is: KHfCuS3.
The Raman spectrum shows main peaks at: 236.2cm-1(0.08), 260.1cm-1(0.22), 288.7cm-1(1.0), 331.7cm-1(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-9855 | 236.2cm-1(0.08), 260.1cm-1(0.22), 288.7cm-1(1.0), 331.7cm-1(0.2) | 7.27 7.27 9.62
90 90 150
S 0.621 0.379 0.552
S 0.379 0.621 0.448
S 0.379 0.621 0.052
S 0.936 0.064 0.750
S 0.064 0.936 0.250
S 0.621 0.379 0.948
K 0.746 0.254 0.250
K 0.254 0.746 0.750
Cu 0.466 0.534 0.250
Cu 0.534 0.466 0.750
Hf 0.000 0.000 0.000
Hf 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Ca6GaN5.
The Raman spectrum shows main peaks at: 112.1cm-1(1.0), 126.4cm-1(0.3), 188.4cm-1(0.15), 202.8cm-1(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-17875 | 112.1cm-1(1.0), 126.4cm-1(0.3), 188.4cm-1(0.15), 202.8cm-1(0.12) | 6.25 6.25 12.05
90 90 120
N 0.702 0.702 0.250
N 0.298 0.000 0.250
N 0.298 0.298 0.750
N 0.667 0.333 0.500
N 0.333 0.667 0.000
N 0.333 0.667 0.500
N 0.667 0.333 0.000
N 0.702 0.000 0.750
N -0.000 0.702 0.750
N -0.000 0.298 0.250
Ca -0.000 0.591 0.123
Ca 0.591 0.000 0.123
Ca 0.591 0.591 0.877
Ca 0.409 0.409 0.377
Ca 0.40... |
Below is a description of a material. | The chemical formula is: BeCl2.
The Raman spectrum shows main peaks at: 126.4cm-1(0.16), 169.3cm-1(0.04), 274.4cm-1(0.13), 326.9cm-1(1.0), 441.5cm-1(0.07), 699.2cm-1(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-23267 | 126.4cm-1(0.16), 169.3cm-1(0.04), 274.4cm-1(0.13), 326.9cm-1(1.0), 441.5cm-1(0.07), 699.2cm-1(0.09) | 6.44 6.44 6.44
128 72 132
Be 0.750 0.750 0.000
Be 0.250 0.250 0.000
Cl 0.606 0.695 0.301
Cl 0.394 0.305 0.699
Cl 0.106 0.805 0.910
Cl 0.894 0.195 0.090 |
Below is a description of a material. | The chemical formula is: BaHI.
The Raman spectrum shows main peaks at: 718.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-23862 | 718.3cm-1(1.0) | 4.68 4.68 7.58
90 90 90
H 0.500 0.500 0.000
H 0.000 0.000 0.000
I 0.000 0.500 0.659
I 0.500 0.000 0.341
Ba 0.500 0.000 0.826
Ba 0.000 0.500 0.174 |
Below is a description of a material. | The chemical formula is: KScF4.
The Raman spectrum shows main peaks at: 164.6cm-1(0.13), 188.4cm-1(0.36), 207.5cm-1(0.14), 307.8cm-1(0.11), 379.4cm-1(0.06), 427.1cm-1(0.26), 517.8cm-1(0.4), 551.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-28778 | 164.6cm-1(0.13), 188.4cm-1(0.36), 207.5cm-1(0.14), 307.8cm-1(0.11), 379.4cm-1(0.06), 427.1cm-1(0.26), 517.8cm-1(0.4), 551.3cm-1(1.0) | 8.09 8.09 13.37
107 107 29
F -0.000 -0.000 0.500
F 0.000 0.000 0.000
F 0.045 0.045 0.717
F 0.955 0.955 0.283
F 0.528 0.528 0.857
F 0.472 0.472 0.143
F 0.232 0.232 0.732
F 0.768 0.768 0.268
F 0.103 0.103 0.217
F 0.897 0.897 0.783
F 0.383 0.383 0.382
F 0.617 0.617 0.618
F 0.822 0.822 0.495
F 0.178 0.178 0.505
F 0.841 0.8... |
Below is a description of a material. | The chemical formula is: CsMgH3.
The Raman spectrum shows main peaks at: 69.1cm-1(0.1), 126.4cm-1(0.04), 241.0cm-1(0.07), 288.7cm-1(0.09), 431.9cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-571020 | 69.1cm-1(0.1), 126.4cm-1(0.04), 241.0cm-1(0.07), 288.7cm-1(0.09), 431.9cm-1(1.0) | 6.04 9.85 8.38
90 90 90
Cs 0.500 0.278 0.663
Cs 0.500 0.500 0.176
Cs 0.000 0.778 0.337
Cs 0.000 0.000 0.824
Cs 0.000 0.222 0.337
Cs 0.500 0.722 0.663
Mg 0.500 0.140 0.073
Mg 0.500 0.000 0.370
Mg 0.000 0.640 0.927
Mg 0.500 0.860 0.073
Mg 0.000 0.500 0.630
Mg 0.000 0.360 0.927
H 0.794 0.500 0.831
H 0.706 0.000 0.169
H 0.... |
Below is a description of a material. | The chemical formula is: La3CuGeS7.
The Raman spectrum shows main peaks at: 159.8cm-1(0.11), 198.0cm-1(0.17), 250.5cm-1(0.08), 312.6cm-1(1.0), 374.6cm-1(0.07), 408.0cm-1(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-582767 | 159.8cm-1(0.11), 198.0cm-1(0.17), 250.5cm-1(0.08), 312.6cm-1(1.0), 374.6cm-1(0.07), 408.0cm-1(0.08) | 10.22 10.22 5.81
90 90 120
La 0.357 0.229 0.318
La 0.229 0.873 0.818
La 0.873 0.643 0.318
La 0.771 0.127 0.318
La 0.127 0.357 0.818
La 0.643 0.771 0.818
Cu 0.000 0.000 0.295
Cu 0.000 0.000 0.795
Ge 0.333 0.667 0.400
Ge 0.667 0.333 0.900
S 0.521 0.104 0.050
S 0.751 0.840 0.305
S 0.479 0.896 0.550
S 0.333 0.667 0.023
S 0... |
Below is a description of a material. | The chemical formula is: BaHIO.
The Raman spectrum shows main peaks at: 226.6cm-1(0.16), 274.4cm-1(0.38), 474.9cm-1(1.0), 527.4cm-1(0.3), 551.3cm-1(0.26).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-643384 | 226.6cm-1(0.16), 274.4cm-1(0.38), 474.9cm-1(1.0), 527.4cm-1(0.3), 551.3cm-1(0.26) | 7.88 4.45 11.15
90 90 90
Ba 0.312 0.750 0.416
Ba 0.812 0.750 0.084
Ba 0.688 0.250 0.584
Ba 0.188 0.250 0.916
H 0.224 0.750 0.095
H 0.724 0.750 0.405
H 0.776 0.250 0.905
H 0.276 0.250 0.595
I 0.464 0.250 0.178
I 0.964 0.250 0.322
I 0.536 0.750 0.822
I 0.036 0.750 0.678
O 0.135 0.750 0.034
O 0.635 0.750 0.466
O 0.865 0.2... |
Below is a description of a material. | The chemical formula is: Ca2ZnN2.
The Raman spectrum shows main peaks at: 260.1cm-1(0.14), 680.2cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-8818 | 260.1cm-1(0.14), 680.2cm-1(1.0) | 6.71 6.71 6.71
149 149 43
N 0.853 0.853 0.000
N 0.147 0.147 0.000
Ca 0.663 0.663 0.000
Ca 0.337 0.337 0.000
Zn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: K2Sb4S7.
The Raman spectrum shows main peaks at: 116.8cm-1(1.0), 131.2cm-1(0.37).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-27749 | 116.8cm-1(1.0), 131.2cm-1(0.37) | 6.39 6.39 17.56
94 94 76
Sb 0.879 0.131 0.116
Sb 0.869 0.121 0.384
Sb 0.121 0.869 0.884
Sb 0.131 0.879 0.616
Sb 0.645 0.703 0.471
Sb 0.297 0.355 0.029
Sb 0.355 0.297 0.529
Sb 0.703 0.645 0.971
S 0.317 0.735 0.038
S 0.265 0.683 0.462
S 0.683 0.265 0.962
S 0.735 0.317 0.538
S 0.506 0.265 0.155
S 0.735 0.494 0.345
S 0.494... |
Below is a description of a material. | The chemical formula is: LaPO4.
The Raman spectrum shows main peaks at: 212.3cm-1(0.06), 436.7cm-1(0.27), 479.6cm-1(0.09), 599.0cm-1(0.03), 947.5cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-8133 | 212.3cm-1(0.06), 436.7cm-1(0.27), 479.6cm-1(0.09), 599.0cm-1(0.03), 947.5cm-1(1.0) | 7.20 7.20 6.42
90 90 120
O 0.137 0.690 0.019
O 0.553 0.863 0.352
O 0.310 0.447 0.686
O 0.690 0.553 0.686
O 0.690 0.137 0.648
O 0.863 0.310 0.019
O 0.310 0.863 0.648
O 0.863 0.553 0.314
O 0.447 0.310 0.981
O 0.553 0.690 0.981
O 0.137 0.447 0.314
O 0.447 0.137 0.352
P 0.500 0.500 0.833
P -0.000 0.500 0.167
P 0.500 0.000 ... |
Below is a description of a material. | The chemical formula is: CsSm2CuSe4.
The Raman spectrum shows main peaks at: 54.8cm-1(0.08), 102.5cm-1(0.64), 169.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-16445 | 54.8cm-1(0.08), 102.5cm-1(0.64), 169.3cm-1(1.0) | 7.59 7.59 14.42
90 90 148
Cu 0.165 0.835 0.750
Cu 0.835 0.165 0.250
Se 0.423 0.577 0.250
Se 0.577 0.423 0.750
Se 0.741 0.259 0.110
Se 0.259 0.741 0.890
Se 1.000 0.000 0.500
Se 1.000 0.000 0.000
Se 0.741 0.259 0.390
Se 0.259 0.741 0.610
Cs 0.893 0.107 0.750
Cs 0.107 0.893 0.250
Sm 0.366 0.634 0.061
Sm 0.634 0.366 0.939
... |
Below is a description of a material. | The chemical formula is: SrDy2S4.
The Raman spectrum shows main peaks at: 88.2cm-1(0.29), 121.6cm-1(0.38), 145.5cm-1(1.0), 188.4cm-1(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-980666 | 88.2cm-1(0.29), 121.6cm-1(0.38), 145.5cm-1(1.0), 188.4cm-1(0.29) | 11.73 3.96 14.18
90 90 90
Sr 0.746 0.250 0.161
Sr 0.754 0.750 0.661
Sr 0.246 0.250 0.339
Sr 0.254 0.750 0.839
Dy 0.077 0.250 0.107
Dy 0.423 0.750 0.607
Dy 0.577 0.250 0.393
Dy 0.923 0.750 0.893
Dy 0.076 0.250 0.602
Dy 0.424 0.750 0.102
Dy 0.576 0.250 0.898
Dy 0.924 0.750 0.398
S 0.484 0.250 0.217
S 0.016 0.750 0.717
S ... |
Below is a description of a material. | The chemical formula is: GaCl2.
The Raman spectrum shows main peaks at: 107.3cm-1(0.14), 131.2cm-1(0.08), 150.3cm-1(0.1), 326.9cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-568848 | 107.3cm-1(0.14), 131.2cm-1(0.08), 150.3cm-1(0.1), 326.9cm-1(1.0) | 7.06 9.42 9.45
90 90 90
Ga 0.750 0.000 0.820
Ga 0.250 0.500 0.320
Ga 0.838 0.750 0.250
Ga 0.162 0.250 0.750
Ga 0.250 0.000 0.180
Ga 0.662 0.250 0.250
Ga 0.750 0.500 0.680
Ga 0.338 0.750 0.750
Cl 0.332 0.317 0.448
Cl 0.498 0.542 0.187
Cl 0.668 0.683 0.552
Cl 0.332 0.183 0.052
Cl 0.002 0.042 0.313
Cl 0.668 0.817 0.948
Cl... |
Below is a description of a material. | The chemical formula is: Cs2Cd3Te4.
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-567386 | 116.8cm-1(1.0) | 10.63 10.63 10.63
143 104 87
Cs 0.377 0.232 0.609
Cs 0.877 0.268 0.145
Cs 0.123 0.732 0.855
Cs 0.623 0.768 0.391
Cd 0.479 0.750 0.729
Cd 0.250 0.250 0.000
Cd 0.979 0.250 0.729
Cd 0.021 0.750 0.271
Cd 0.750 0.750 0.000
Cd 0.521 0.250 0.271
Te 0.770 0.414 0.904
Te 0.730 0.633 0.643
Te 0.270 0.367 0.357
Te 0.510 0.867 0.0... |
Below is a description of a material. | The chemical formula is: ZnS.
The Raman spectrum shows main peaks at: 279.1cm-1(1.0), 336.4cm-1(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-557308 | 279.1cm-1(1.0), 336.4cm-1(0.3) | 3.79 3.79 30.93
90 90 120
Zn 0.000 0.000 0.400
Zn 0.667 0.333 0.800
Zn 0.667 0.333 0.200
Zn 0.333 0.667 0.300
Zn 0.000 0.000 0.700
Zn 0.000 0.000 1.000
Zn 0.333 0.667 0.100
Zn 0.667 0.333 0.500
Zn 0.333 0.667 0.900
Zn 0.333 0.667 0.600
S 0.000 0.000 0.925
S 0.000 0.000 0.325
S 0.333 0.667 0.025
S 0.333 0.667 0.525
S 0.... |
Below is a description of a material. | The chemical formula is: RbTaGe3O9.
The Raman spectrum shows main peaks at: 112.1cm-1(0.04), 155.0cm-1(0.06), 303.0cm-1(1.0), 417.6cm-1(0.55), 489.2cm-1(0.26).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-540632 | 112.1cm-1(0.04), 155.0cm-1(0.06), 303.0cm-1(1.0), 417.6cm-1(0.55), 489.2cm-1(0.26) | 7.08 7.08 10.22
90 90 120
Rb 0.333 0.667 0.000
Rb 0.333 0.667 0.500
Ta 0.000 0.000 0.000
Ta 0.000 0.000 0.500
Ge 0.743 0.623 0.250
Ge 0.879 0.257 0.250
Ge 0.377 0.121 0.250
Ge 0.377 0.257 0.750
Ge 0.879 0.623 0.750
Ge 0.743 0.121 0.750
O 0.932 0.529 0.250
O 0.597 0.068 0.250
O 0.471 0.403 0.250
O 0.471 0.068 0.750
O 0.... |
Below is a description of a material. | The chemical formula is: TmIO.
The Raman spectrum shows main peaks at: 93.0cm-1(1.0), 178.9cm-1(0.03), 384.2cm-1(0.59), 536.9cm-1(0.63).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-27439 | 93.0cm-1(1.0), 178.9cm-1(0.03), 384.2cm-1(0.59), 536.9cm-1(0.63) | 3.84 3.84 9.25
90 90 90
O 0.500 0.500 0.000
O 0.000 0.000 0.000
I 0.500 0.000 0.683
I 0.000 0.500 0.317
Tm 0.500 0.000 0.115
Tm 0.000 0.500 0.885 |
Below is a description of a material. | The chemical formula is: Ba2GeTe2Se2.
The Raman spectrum shows main peaks at: 69.1cm-1(0.1), 135.9cm-1(0.42), 169.3cm-1(1.0), 264.8cm-1(0.77).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-570803 | 69.1cm-1(0.1), 135.9cm-1(0.42), 169.3cm-1(1.0), 264.8cm-1(0.77) | 7.34 7.15 9.32
90 108 90
Ba 0.226 0.750 0.056
Ba 0.219 0.750 0.555
Ba 0.781 0.250 0.445
Ba 0.774 0.250 0.944
Ge 0.786 0.750 0.698
Ge 0.214 0.250 0.302
Te 0.609 0.750 0.898
Te 0.614 0.750 0.410
Te 0.386 0.250 0.590
Te 0.391 0.250 0.102
Se 0.001 0.493 0.754
Se 0.999 0.993 0.246
Se 0.999 0.507 0.246
Se 0.001 0.007 0.754 |
Below is a description of a material. | The chemical formula is: Nd3CuSiS7.
The Raman spectrum shows main peaks at: 140.7cm-1(0.11), 178.9cm-1(0.15), 221.9cm-1(0.21), 322.1cm-1(0.16), 384.2cm-1(1.0), 489.2cm-1(0.03), 541.7cm-1(0.03).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-556975 | 140.7cm-1(0.11), 178.9cm-1(0.15), 221.9cm-1(0.21), 322.1cm-1(0.16), 384.2cm-1(1.0), 489.2cm-1(0.03), 541.7cm-1(0.03) | 10.05 10.05 5.69
90 90 120
Nd 0.232 0.874 0.747
Nd 0.357 0.232 0.247
Nd 0.126 0.357 0.747
Nd 0.768 0.126 0.247
Nd 0.874 0.643 0.247
Nd 0.643 0.768 0.747
Cu 0.000 0.000 0.225
Cu 0.000 0.000 0.725
Si 0.667 0.333 0.832
Si 0.333 0.667 0.332
S 0.523 0.110 0.976
S 0.836 0.088 0.735
S 0.110 0.586 0.476
S 0.477 0.890 0.476
S 0... |
Below is a description of a material. | The chemical formula is: ErAgTe2.
The Raman spectrum shows main peaks at: 97.7cm-1(0.42), 116.8cm-1(0.28), 135.9cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-12902 | 97.7cm-1(0.42), 116.8cm-1(0.28), 135.9cm-1(1.0) | 6.86 6.86 4.67
90 90 90
Ag 0.000 0.000 0.000
Ag 0.500 0.500 0.000
Te 0.298 0.202 0.302
Te 0.202 0.702 0.698
Te 0.702 0.798 0.302
Te 0.798 0.298 0.698
Er 0.000 0.500 0.179
Er 0.500 0.000 0.821 |
Below is a description of a material. | The chemical formula is: CdCl2.
The Raman spectrum shows main peaks at: 126.4cm-1(0.15), 221.9cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-22881 | 126.4cm-1(0.15), 221.9cm-1(1.0) | 6.37 6.37 6.37
34 34 34
Cl 0.746 0.746 0.746
Cl 0.254 0.254 0.254
Cd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: RbH2N.
The Raman spectrum shows main peaks at: 116.8cm-1(0.05), 212.3cm-1(0.04), 336.4cm-1(0.07), 398.5cm-1(0.79), 522.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-697144 | 116.8cm-1(0.05), 212.3cm-1(0.04), 336.4cm-1(0.07), 398.5cm-1(0.79), 522.6cm-1(1.0) | 4.82 3.93 6.39
90 99 90
Rb 0.796 0.250 0.696
Rb 0.204 0.750 0.304
H 0.662 0.453 0.127
H 0.338 0.953 0.873
H 0.338 0.547 0.873
H 0.662 0.047 0.127
N 0.707 0.250 0.231
N 0.293 0.750 0.769 |
Below is a description of a material. | The chemical formula is: DyAgTe2.
The Raman spectrum shows main peaks at: 97.7cm-1(0.41), 112.1cm-1(0.31), 135.9cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-4024 | 97.7cm-1(0.41), 112.1cm-1(0.31), 135.9cm-1(1.0) | 6.89 6.89 4.71
90 90 90
Ag 0.000 0.000 0.000
Ag 0.500 0.500 0.000
Te 0.298 0.202 0.302
Te 0.202 0.702 0.698
Te 0.702 0.798 0.302
Te 0.798 0.298 0.698
Dy 0.000 0.500 0.177
Dy 0.500 0.000 0.823 |
Below is a description of a material. | The chemical formula is: LuBO3.
The Raman spectrum shows main peaks at: 221.9cm-1(1.0), 393.7cm-1(0.03), 618.1cm-1(0.02), 918.8cm-1(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-7560 | 221.9cm-1(1.0), 393.7cm-1(0.03), 618.1cm-1(0.02), 918.8cm-1(0.06) | 6.01 6.01 6.01
47 47 47
B 0.750 0.750 0.750
B 0.250 0.250 0.250
O 0.750 0.034 0.466
O 0.466 0.750 0.034
O 0.966 0.534 0.250
O 0.250 0.966 0.534
O 0.534 0.250 0.966
O 0.034 0.466 0.750
Lu 0.500 0.500 0.500
Lu 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: KAuF4.
The Raman spectrum shows main peaks at: 121.6cm-1(0.05), 202.8cm-1(0.08), 551.3cm-1(0.32), 575.1cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-5309 | 121.6cm-1(0.05), 202.8cm-1(0.08), 551.3cm-1(0.32), 575.1cm-1(1.0) | 7.14 7.14 7.14
129 129 73
F 0.780 0.280 0.822
F 0.542 0.042 0.822
F 0.220 0.720 0.178
F 0.720 0.542 0.500
F 0.458 0.958 0.178
F 0.958 0.780 0.500
F 0.280 0.458 0.500
F 0.042 0.220 0.500
K 0.250 0.250 0.000
K 0.750 0.750 -0.000
Au 0.500 0.000 0.500
Au 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: LiZnN.
The Raman spectrum shows main peaks at: 346.0cm-1(0.03), 484.4cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-7575 | 346.0cm-1(0.03), 484.4cm-1(1.0) | 3.43 3.43 3.43
60 60 60
Li 0.750 0.750 0.750
N 0.500 0.500 0.500
Zn 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ga10GePb3O20.
The Raman spectrum shows main peaks at: 73.9cm-1(0.21), 112.1cm-1(0.11), 198.0cm-1(1.0), 226.6cm-1(0.27), 250.5cm-1(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-504827 | 73.9cm-1(0.21), 112.1cm-1(0.11), 198.0cm-1(1.0), 226.6cm-1(0.27), 250.5cm-1(0.2) | 9.76 9.76 5.12
105 105 73
Pb 0.000 0.000 0.000
Pb 0.276 0.276 0.217
Pb 0.724 0.724 0.783
Ge 0.500 0.500 -0.000
Ga 0.633 0.367 0.500
Ga 0.367 0.633 0.500
Ga 0.994 0.721 0.376
Ga 0.279 0.006 0.624
Ga 0.006 0.279 0.624
Ga 0.721 0.994 0.376
Ga 0.850 0.422 0.105
Ga 0.578 0.150 0.895
Ga 0.150 0.578 0.895
Ga 0.422 0.850 0.105... |
Below is a description of a material. | The chemical formula is: Sr2YNbO6.
The Raman spectrum shows main peaks at: 326.9cm-1(0.03), 403.3cm-1(0.24), 546.5cm-1(0.09), 766.1cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-6019 | 326.9cm-1(0.03), 403.3cm-1(0.24), 546.5cm-1(0.09), 766.1cm-1(1.0) | 5.79 5.89 10.04
90 124 90
O 0.266 0.803 0.543
O 0.734 0.303 0.957
O 0.734 0.197 0.457
O 0.266 0.697 0.043
O 0.353 0.277 0.548
O 0.647 0.777 0.952
O 0.647 0.723 0.452
O 0.353 0.223 0.048
O 0.822 0.973 0.736
O 0.178 0.473 0.764
O 0.178 0.027 0.264
O 0.822 0.527 0.236
Sr 0.741 0.540 0.751
Sr 0.259 0.040 0.749
Sr 0.741 0.9... |
Below is a description of a material. | The chemical formula is: MgGeO3.
The Raman spectrum shows main peaks at: 384.2cm-1(0.15), 551.3cm-1(0.32), 656.3cm-1(0.04), 775.6cm-1(0.14), 818.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-4819 | 384.2cm-1(0.15), 551.3cm-1(0.32), 656.3cm-1(0.04), 775.6cm-1(0.14), 818.6cm-1(1.0) | 6.57 6.57 5.18
97 97 85
O 0.432 0.291 0.902
O 0.709 0.568 0.598
O 0.568 0.709 0.098
O 0.291 0.432 0.402
O 0.627 0.138 0.383
O 0.862 0.373 0.117
O 0.373 0.862 0.617
O 0.138 0.627 0.883
O 0.025 0.206 0.631
O 0.794 0.975 0.869
O 0.975 0.794 0.369
O 0.206 0.025 0.131
Mg 0.092 0.908 0.750
Mg 0.908 0.092 0.250
Mg 0.729 0.271... |
Below is a description of a material. | The chemical formula is: LiP.
The Raman spectrum shows main peaks at: 174.1cm-1(0.06), 288.7cm-1(0.06), 346.0cm-1(0.11), 393.7cm-1(1.0), 412.8cm-1(0.43).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-9588 | 174.1cm-1(0.06), 288.7cm-1(0.06), 346.0cm-1(0.11), 393.7cm-1(1.0), 412.8cm-1(0.43) | 5.53 4.92 10.10
90 118 90
Li 0.283 0.388 0.672
Li 0.717 0.888 0.828
Li 0.717 0.612 0.328
Li 0.283 0.112 0.172
Li 0.275 0.657 0.970
Li 0.725 0.157 0.530
Li 0.725 0.343 0.030
Li 0.275 0.843 0.470
P 0.184 0.893 0.706
P 0.816 0.393 0.794
P 0.816 0.107 0.294
P 0.184 0.607 0.206
P 0.200 0.155 0.890
P 0.800 0.655 0.610
P 0.80... |
Below is a description of a material. | The chemical formula is: Er2S3.
The Raman spectrum shows main peaks at: 59.5cm-1(0.05), 126.4cm-1(0.18), 150.3cm-1(0.18), 174.1cm-1(0.11), 202.8cm-1(0.37), 231.4cm-1(0.64), 250.5cm-1(0.81), 264.8cm-1(0.89), 303.0cm-1(0.59), 341.2cm-1(1.0), 355.5cm-1(0.43).
Generate atomic structure description with lattice lengths, ang... | mp-9092 | 59.5cm-1(0.05), 126.4cm-1(0.18), 150.3cm-1(0.18), 174.1cm-1(0.11), 202.8cm-1(0.37), 231.4cm-1(0.64), 250.5cm-1(0.81), 264.8cm-1(0.89), 303.0cm-1(0.59), 341.2cm-1(1.0), 355.5cm-1(0.43) | 10.77 3.84 11.06
90 108 90
S 0.889 0.750 0.536
S 0.111 0.250 0.464
S 0.191 0.750 0.249
S 0.809 0.250 0.751
S 0.520 0.750 0.385
S 0.480 0.250 0.615
S 0.083 0.750 0.900
S 0.917 0.250 0.100
S 0.747 0.250 0.278
S 0.253 0.750 0.722
S 0.398 0.250 0.063
S 0.602 0.750 0.937
Er 0.840 0.750 0.917
Er 0.160 0.250 0.083
Er 0.956 0.... |
Below is a description of a material. | The chemical formula is: Cs3PO4.
The Raman spectrum shows main peaks at: 78.6cm-1(0.15), 112.1cm-1(1.0), 126.4cm-1(0.36).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-559808 | 78.6cm-1(0.15), 112.1cm-1(1.0), 126.4cm-1(0.36) | 12.12 8.85 6.42
90 90 90
Cs 0.575 0.750 0.361
Cs 0.355 0.008 0.185
Cs 0.075 0.750 0.139
Cs 0.145 0.508 0.685
Cs 0.925 0.250 0.861
Cs 0.645 0.508 0.815
Cs 0.645 0.992 0.815
Cs 0.855 0.492 0.315
Cs 0.425 0.250 0.639
Cs 0.145 0.992 0.685
Cs 0.355 0.492 0.185
Cs 0.855 0.008 0.315
P 0.888 0.750 0.725
P 0.612 0.250 0.225
P 0... |
Below is a description of a material. | The chemical formula is: CsPbF3.
The Raman spectrum shows main peaks at: 64.3cm-1(0.14), 93.0cm-1(0.49), 102.5cm-1(0.59), 116.8cm-1(0.26), 159.8cm-1(1.0), 178.9cm-1(0.78), 303.0cm-1(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-20282 | 64.3cm-1(0.14), 93.0cm-1(0.49), 102.5cm-1(0.59), 116.8cm-1(0.26), 159.8cm-1(1.0), 178.9cm-1(0.78), 303.0cm-1(0.13) | 6.67 6.67 6.67
61 61 61
F 0.221 0.703 0.823
F 0.823 0.221 0.703
F 0.703 0.823 0.221
F 0.721 0.323 0.203
F 0.323 0.203 0.721
F 0.203 0.721 0.323
Cs 0.760 0.760 0.760
Cs 0.260 0.260 0.260
Pb 0.007 0.007 0.007
Pb 0.507 0.507 0.507 |
Below is a description of a material. | The chemical formula is: Cs3TaO8.
The Raman spectrum shows main peaks at: 255.3cm-1(0.1), 446.2cm-1(0.04), 513.1cm-1(0.24), 560.8cm-1(0.16), 880.7cm-1(0.42), 899.7cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-561942 | 255.3cm-1(0.1), 446.2cm-1(0.04), 513.1cm-1(0.24), 560.8cm-1(0.16), 880.7cm-1(0.42), 899.7cm-1(1.0) | 6.63 6.63 6.63
112 112 103
Cs 0.500 0.500 1.000
Cs 0.750 0.250 0.500
Cs 0.250 0.750 0.500
Ta 0.000 0.000 0.000
O 0.311 0.050 0.000
O 0.784 0.784 0.606
O 0.689 0.689 0.739
O 0.050 0.311 0.000
O 0.950 0.950 0.261
O 0.178 0.178 0.394
O 0.822 0.216 1.000
O 0.216 0.822 1.000 |
Below is a description of a material. | The chemical formula is: Sm3Si2S8Br.
The Raman spectrum shows main peaks at: 159.8cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-555527 | 159.8cm-1(1.0) | 8.57 8.57 10.71
97 97 52
Sm 0.075 0.321 0.184
Sm 0.385 0.615 0.250
Sm 0.615 0.385 0.750
Sm 0.925 0.679 0.816
Sm 0.321 0.075 0.684
Sm 0.679 0.925 0.316
Si 0.375 0.306 0.972
Si 0.694 0.625 0.528
Si 0.306 0.375 0.472
Si 0.625 0.694 0.028
S 0.726 0.402 0.045
S 0.550 0.743 0.834
S 0.859 0.714 0.086
S 0.714 0.859 0.586
S 0.1... |
Below is a description of a material. | The chemical formula is: CsPrZnTe3.
The Raman spectrum shows main peaks at: 54.8cm-1(0.08), 93.0cm-1(0.26), 116.8cm-1(0.54), 159.8cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-12341 | 54.8cm-1(0.08), 93.0cm-1(0.26), 116.8cm-1(0.54), 159.8cm-1(1.0) | 8.65 8.65 11.86
90 90 150
Zn 0.036 0.964 0.750
Zn 0.964 0.036 0.250
Te 0.125 0.875 0.566
Te 0.875 0.125 0.434
Te 0.562 0.438 0.250
Te 0.438 0.562 0.750
Te 0.125 0.875 0.934
Te 0.875 0.125 0.066
Cs 0.755 0.245 0.750
Cs 0.245 0.755 0.250
Pr 0.500 0.500 0.000
Pr 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CsMgI3.
The Raman spectrum shows main peaks at: 78.6cm-1(0.24), 112.1cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-29751 | 78.6cm-1(0.24), 112.1cm-1(1.0) | 8.13 8.13 6.95
90 90 120
Cs 0.333 0.667 0.250
Cs 0.667 0.333 0.750
Mg 0.000 0.000 0.000
Mg 0.000 0.000 0.500
I 0.165 0.835 0.750
I 0.835 0.669 0.250
I 0.331 0.165 0.250
I 0.669 0.835 0.750
I 0.165 0.331 0.750
I 0.835 0.165 0.250 |
Below is a description of a material. | The chemical formula is: KH2N.
The Raman spectrum shows main peaks at: 140.7cm-1(0.04), 231.4cm-1(0.03), 346.0cm-1(0.06), 412.8cm-1(0.43), 584.7cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-24428 | 140.7cm-1(0.04), 231.4cm-1(0.03), 346.0cm-1(0.06), 412.8cm-1(0.43), 584.7cm-1(1.0) | 4.58 3.73 6.18
90 97 90
H 0.177 0.463 0.127
H 0.823 0.963 0.873
H 0.177 0.037 0.127
H 0.823 0.537 0.873
N 0.211 0.250 0.234
N 0.789 0.750 0.766
K 0.713 0.750 0.310
K 0.287 0.250 0.690 |
Below is a description of a material. | The chemical formula is: RbSmSe2.
The Raman spectrum shows main peaks at: 126.4cm-1(1.0), 155.0cm-1(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-10780 | 126.4cm-1(1.0), 155.0cm-1(0.31) | 8.27 8.27 8.27
29 29 29
Se 0.233 0.233 0.233
Se 0.767 0.767 0.767
Rb 0.000 0.000 0.000
Sm 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TbBi2IO4.
The Raman spectrum shows main peaks at: 59.5cm-1(0.09), 121.6cm-1(0.05), 288.7cm-1(0.43), 427.1cm-1(0.45), 451.0cm-1(0.1), 527.4cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-552857 | 59.5cm-1(0.09), 121.6cm-1(0.05), 288.7cm-1(0.43), 427.1cm-1(0.45), 451.0cm-1(0.1), 527.4cm-1(1.0) | 3.90 3.90 9.49
90 90 90
O 0.000 0.500 0.856
O 0.500 0.000 0.856
O 0.000 0.500 0.144
O 0.500 0.000 0.144
Bi 0.500 0.500 0.261
Bi 0.500 0.500 0.739
Tb 0.000 0.000 0.000
I 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: UTeO5.
The Raman spectrum shows main peaks at: 73.9cm-1(0.04), 212.3cm-1(1.0), 226.6cm-1(0.85).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-3516 | 73.9cm-1(0.04), 212.3cm-1(1.0), 226.6cm-1(0.85) | 5.26 10.14 7.71
90 90 90
O 0.684 0.409 0.750
O 0.684 0.091 0.250
O 0.316 0.591 0.250
O 0.316 0.909 0.750
O 0.250 0.617 0.750
O 0.250 0.883 0.250
O 0.750 0.383 0.250
O 0.750 0.117 0.750
O 0.264 0.213 0.750
O 0.264 0.287 0.250
O 0.736 0.787 0.250
O 0.736 0.713 0.750
O 0.156 0.101 0.477
O 0.156 0.399 0.523
O 0.844 0.899 0... |
Below is a description of a material. | The chemical formula is: CsLaZnTe3.
The Raman spectrum shows main peaks at: 54.8cm-1(0.1), 93.0cm-1(0.27), 112.1cm-1(0.81), 159.8cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-510460 | 54.8cm-1(0.1), 93.0cm-1(0.27), 112.1cm-1(0.81), 159.8cm-1(1.0) | 8.63 8.63 11.99
90 90 149
Cs 0.255 0.745 0.250
Cs 0.745 0.255 0.750
La 0.000 0.000 0.500
La 0.000 0.000 0.000
Zn 0.537 0.463 0.250
Zn 0.463 0.537 0.750
Te 0.626 0.374 0.432
Te 0.374 0.626 0.568
Te 0.374 0.626 0.932
Te 0.626 0.374 0.068
Te 0.939 0.061 0.250
Te 0.061 0.939 0.750 |
Below is a description of a material. | The chemical formula is: Rb3NaBe2F8.
The Raman spectrum shows main peaks at: 250.5cm-1(0.06), 374.6cm-1(0.08), 546.5cm-1(1.0), 742.2cm-1(0.03), 899.7cm-1(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-13630 | 250.5cm-1(0.06), 374.6cm-1(0.08), 546.5cm-1(1.0), 742.2cm-1(0.03), 899.7cm-1(0.29) | 5.75 5.75 7.48
90 90 120
Be 0.333 0.667 0.260
Be 0.667 0.333 0.740
F 0.372 0.186 0.818
F 0.628 0.814 0.182
F 0.814 0.628 0.818
F 0.814 0.186 0.818
F 0.333 0.667 0.463
F 0.667 0.333 0.537
F 0.186 0.372 0.182
F 0.186 0.814 0.182
Na 0.000 0.000 0.000
Rb 0.333 0.667 0.824
Rb 0.000 0.000 0.500
Rb 0.667 0.333 0.176 |
Below is a description of a material. | The chemical formula is: NaAg3O2.
The Raman spectrum shows main peaks at: 360.3cm-1(0.64), 441.5cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-27303 | 360.3cm-1(0.64), 441.5cm-1(1.0) | 6.70 6.70 6.70
126 78 127
O 0.611 0.712 0.324
O 0.111 0.788 0.899
O 0.889 0.212 0.101
O 0.389 0.288 0.676
Na 0.750 0.750 1.000
Na 0.250 0.250 1.000
Ag 0.000 0.500 -0.000
Ag 0.500 0.500 0.500
Ag 0.500 1.000 -0.000
Ag 0.500 0.000 0.500
Ag 1.000 0.500 0.500
Ag 0.000 1.000 0.500 |
Below is a description of a material. | The chemical formula is: CsSbClF3.
The Raman spectrum shows main peaks at: 169.3cm-1(0.04), 455.8cm-1(1.0), 532.2cm-1(0.75).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-23576 | 169.3cm-1(0.04), 455.8cm-1(1.0), 532.2cm-1(0.75) | 9.01 9.01 9.01
115 115 98
F 0.894 0.094 0.757
F 0.337 0.137 0.243
F 0.094 0.894 0.757
F 0.863 0.106 0.200
F 0.906 0.663 0.800
F 0.106 0.863 0.200
F 0.663 0.906 0.800
F 0.462 0.462 0.552
F 0.910 0.910 0.448
F 0.090 0.538 0.000
F 0.538 0.090 0.000
F 0.137 0.337 0.243
Cl 0.500 0.792 0.292
Cl 0.792 0.500 0.292
Cl 0.208 0.5... |
Below is a description of a material. | The chemical formula is: Li3AuO3.
The Raman spectrum shows main peaks at: 83.4cm-1(0.06), 131.2cm-1(0.11), 188.4cm-1(0.15), 217.1cm-1(0.19), 241.0cm-1(0.72), 331.7cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-7471 | 83.4cm-1(0.06), 131.2cm-1(0.11), 188.4cm-1(0.15), 217.1cm-1(0.19), 241.0cm-1(0.72), 331.7cm-1(1.0) | 9.05 9.05 3.60
90 90 90
Li 0.594 0.138 0.000
Li 0.362 0.094 0.500
Li 0.638 0.906 0.500
Li 0.406 0.862 0.000
Li 0.094 0.362 0.500
Li 0.906 0.638 0.500
Li 0.138 0.594 0.000
Li 0.862 0.406 0.000
Li 0.165 0.165 0.000
Li 0.335 0.665 0.500
Li 0.665 0.335 0.500
Li 0.835 0.835 0.000
O 0.107 0.107 0.500
O 0.893 0.893 0.500
O 0.... |
Below is a description of a material. | The chemical formula is: K3CO3F.
The Raman spectrum shows main peaks at: 107.3cm-1(0.09), 155.0cm-1(1.0), 656.3cm-1(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-8773 | 107.3cm-1(0.09), 155.0cm-1(1.0), 656.3cm-1(0.16) | 6.93 6.93 6.93
65 65 65
C 0.750 0.750 0.750
C 0.250 0.250 0.250
O 0.250 0.424 0.076
O 0.424 0.076 0.250
O 0.076 0.250 0.424
O 0.750 0.576 0.924
O 0.924 0.750 0.576
O 0.576 0.924 0.750
F 0.500 0.500 0.500
F 0.000 0.000 0.000
K 0.250 0.823 0.677
K 0.823 0.677 0.250
K 0.677 0.250 0.823
K 0.750 0.177 0.323
K 0.177 0.323 0.... |
Below is a description of a material. | The chemical formula is: Rb2ZnH4.
The Raman spectrum shows main peaks at: 116.8cm-1(0.43), 298.2cm-1(0.41), 326.9cm-1(0.21), 346.0cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-697575 | 116.8cm-1(0.43), 298.2cm-1(0.41), 326.9cm-1(0.21), 346.0cm-1(1.0) | 8.04 5.90 10.40
90 90 90
Rb 0.341 0.750 0.095
Rb 0.841 0.750 0.405
Rb 0.659 0.250 0.905
Rb 0.159 0.250 0.595
Rb 0.017 0.750 0.816
Rb 0.517 0.750 0.684
Rb 0.983 0.250 0.184
Rb 0.483 0.250 0.316
Zn 0.258 0.750 0.417
Zn 0.758 0.750 0.083
Zn 0.742 0.250 0.583
Zn 0.242 0.250 0.917
H 0.182 0.978 0.346
H 0.682 0.522 0.154
H 0... |
Below is a description of a material. | The chemical formula is: TbBa2NbO6.
The Raman spectrum shows main peaks at: 102.5cm-1(0.05), 155.0cm-1(0.03), 360.3cm-1(0.29), 546.5cm-1(0.12), 785.2cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-6254 | 102.5cm-1(0.05), 155.0cm-1(0.03), 360.3cm-1(0.29), 546.5cm-1(0.12), 785.2cm-1(1.0) | 5.99 5.99 5.99
120 120 89
O 0.700 0.772 0.472
O 0.772 0.300 0.072
O 0.228 0.700 0.928
O 0.300 0.228 0.528
O 0.263 0.263 1.000
O 0.737 0.737 0.000
Nb 0.500 0.500 0.000
Ba 0.250 0.750 0.500
Ba 0.750 0.250 0.500
Tb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Rb2Pd3S4.
The Raman spectrum shows main peaks at: 245.7cm-1(0.27), 283.9cm-1(0.32), 360.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-11695 | 245.7cm-1(0.27), 283.9cm-1(0.32), 360.3cm-1(1.0) | 8.43 7.28 6.11
77 57 45
S 0.784 0.447 0.553
S 0.553 0.216 0.784
S 0.447 0.784 0.216
S 0.216 0.553 0.447
Rb 0.157 0.157 0.843
Rb 0.843 0.843 0.157
Pd 1.000 -0.000 0.500
Pd 0.500 0.500 0.500
Pd 0.500 0.500 1.000 |
Below is a description of a material. | The chemical formula is: ZrS2.
The Raman spectrum shows main peaks at: 250.5cm-1(0.08), 312.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-1186 | 250.5cm-1(0.08), 312.6cm-1(1.0) | 3.63 3.63 5.81
90 90 120
S 0.667 0.333 0.750
S 0.333 0.667 0.250
Zr 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: K2Al2O3F2.
The Raman spectrum shows main peaks at: 140.7cm-1(0.05), 164.6cm-1(0.05), 226.6cm-1(0.06), 269.6cm-1(0.31), 322.1cm-1(1.0), 408.0cm-1(0.32), 637.2cm-1(0.09), 670.6cm-1(0.1), 937.9cm-1(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom type... | mp-974451 | 140.7cm-1(0.05), 164.6cm-1(0.05), 226.6cm-1(0.06), 269.6cm-1(0.31), 322.1cm-1(1.0), 408.0cm-1(0.32), 637.2cm-1(0.09), 670.6cm-1(0.1), 937.9cm-1(0.08) | 6.98 6.98 6.14
91 91 71
K 0.161 0.161 0.669
K 0.399 0.399 0.256
K 0.601 0.601 0.744
K 0.839 0.839 0.331
Al 0.673 0.076 0.854
Al 0.924 0.327 0.146
Al 0.076 0.673 0.854
Al 0.327 0.924 0.146
O 0.500 0.000 -0.000
O 0.124 0.124 0.235
O 0.737 0.263 -0.000
O 0.000 0.500 -0.000
O 0.263 0.737 -0.000
O 0.876 0.876 0.765
F 0.552 ... |
Below is a description of a material. | The chemical formula is: BaSm2Te4.
The Raman spectrum shows main peaks at: 64.3cm-1(0.4), 88.2cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-17786 | 64.3cm-1(0.4), 88.2cm-1(1.0) | 13.57 4.50 16.27
90 90 90
Te 0.981 0.250 0.282
Te 0.019 0.750 0.718
Te 0.481 0.250 0.218
Te 0.519 0.750 0.782
Te 0.864 0.250 0.524
Te 0.136 0.750 0.476
Te 0.364 0.250 0.976
Te 0.636 0.750 0.024
Te 0.788 0.250 0.828
Te 0.212 0.750 0.172
Te 0.288 0.250 0.672
Te 0.712 0.750 0.328
Te 0.917 0.750 0.082
Te 0.083 0.250 0.918
... |
Below is a description of a material. | The chemical formula is: PrZnPO.
The Raman spectrum shows main peaks at: 73.9cm-1(0.08), 112.1cm-1(0.16), 135.9cm-1(0.06), 183.7cm-1(0.14), 283.9cm-1(0.34), 317.3cm-1(0.22), 393.7cm-1(0.35), 412.8cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-13206 | 73.9cm-1(0.08), 112.1cm-1(0.16), 135.9cm-1(0.06), 183.7cm-1(0.14), 283.9cm-1(0.34), 317.3cm-1(0.22), 393.7cm-1(0.35), 412.8cm-1(1.0) | 10.56 10.56 10.56
21 21 21
O 0.305 0.305 0.305
O 0.695 0.695 0.695
P 0.885 0.885 0.885
P 0.115 0.115 0.115
Zn 0.804 0.804 0.804
Zn 0.196 0.196 0.196
Pr 0.382 0.382 0.382
Pr 0.618 0.618 0.618 |
Below is a description of a material. | The chemical formula is: MgTe.
The Raman spectrum shows main peaks at: 236.2cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-1039 | 236.2cm-1(1.0) | 4.57 4.57 7.41
90 90 119
Mg 0.333 0.667 0.004
Mg 0.667 0.333 0.504
Te 0.333 0.667 0.626
Te 0.667 0.333 0.126 |
Below is a description of a material. | The chemical formula is: Cs4PbBr6.
The Raman spectrum shows main peaks at: 78.6cm-1(0.56), 121.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-23436 | 78.6cm-1(0.56), 121.6cm-1(1.0) | 9.70 9.70 9.70
88 88 88
Br 0.937 0.296 0.073
Br 0.073 0.937 0.296
Br 0.296 0.073 0.937
Br 0.563 0.427 0.204
Br 0.204 0.563 0.427
Br 0.427 0.204 0.563
Br 0.063 0.704 0.927
Br 0.927 0.063 0.704
Br 0.704 0.927 0.063
Br 0.437 0.573 0.796
Br 0.573 0.796 0.437
Br 0.796 0.437 0.573
Cs 0.250 0.250 0.250
Cs 0.750 0.750 0.750
Cs... |
Below is a description of a material. | The chemical formula is: LuAsO4.
The Raman spectrum shows main peaks at: 212.3cm-1(0.19), 245.7cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-7644 | 212.3cm-1(0.19), 245.7cm-1(1.0) | 5.78 5.78 5.78
106 106 115
O 0.503 0.319 0.184
O 0.069 0.385 0.316
O 0.069 0.753 0.684
O 0.135 0.319 0.816
O 0.681 0.865 0.184
O 0.247 0.931 0.316
O 0.615 0.931 0.684
O 0.681 0.497 0.816
As 0.250 0.750 0.500
As 0.500 0.500 1.000
Lu 1.000 1.000 -0.000
Lu 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: HoAlO3.
The Raman spectrum shows main peaks at: 112.1cm-1(0.07), 145.5cm-1(0.08), 269.6cm-1(0.63), 303.0cm-1(0.69), 350.8cm-1(1.0), 412.8cm-1(0.37), 470.1cm-1(0.13), 522.6cm-1(0.46), 541.7cm-1(0.86).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-4891 | 112.1cm-1(0.07), 145.5cm-1(0.08), 269.6cm-1(0.63), 303.0cm-1(0.69), 350.8cm-1(1.0), 412.8cm-1(0.37), 470.1cm-1(0.13), 522.6cm-1(0.46), 541.7cm-1(0.86) | 5.33 7.34 5.13
90 90 90
O 0.296 0.453 0.703
O 0.204 0.547 0.203
O 0.796 0.047 0.797
O 0.704 0.953 0.297
O 0.704 0.547 0.297
O 0.796 0.453 0.797
O 0.204 0.953 0.203
O 0.296 0.047 0.703
O 0.475 0.250 0.090
O 0.025 0.750 0.590
O 0.975 0.250 0.410
O 0.525 0.750 0.910
Al 0.000 0.500 0.500
Al 0.500 0.500 0.000
Al 0.500 0.000... |
Below is a description of a material. | The chemical formula is: CdI2.
The Raman spectrum shows main peaks at: 107.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-647489 | 107.3cm-1(1.0) | 4.22 4.22 47.95
90 90 120
Cd 0.000 0.000 0.179
Cd 0.333 0.667 0.036
Cd 0.333 0.667 0.893
Cd 0.000 0.000 0.750
Cd 0.333 0.667 0.321
Cd 0.333 0.667 0.464
Cd 0.000 0.000 0.607
I 0.667 0.333 0.214
I 0.000 0.000 0.429
I 0.333 0.667 0.572
I 0.333 0.667 0.714
I 0.667 0.333 0.928
I 0.667 0.333 0.357
I 0.000 0.000 0.857
I 0.667... |
Below is a description of a material. | The chemical formula is: K2Hg3Ge2S8.
The Raman spectrum shows main peaks at: 102.5cm-1(0.07), 135.9cm-1(0.14), 198.0cm-1(1.0), 260.1cm-1(0.08), 298.2cm-1(0.56), 317.3cm-1(0.27), 369.8cm-1(0.32).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-17792 | 102.5cm-1(0.07), 135.9cm-1(0.14), 198.0cm-1(1.0), 260.1cm-1(0.08), 298.2cm-1(0.56), 317.3cm-1(0.27), 369.8cm-1(0.32) | 19.25 6.38 6.38
98 90 90
S 0.632 0.411 0.214
S 0.368 0.214 0.411
S 0.868 0.911 0.714
S 0.132 0.714 0.911
S 0.876 0.288 0.322
S 0.124 0.322 0.288
S 0.624 0.788 0.822
S 0.376 0.822 0.788
S 0.962 0.780 0.244
S 0.038 0.244 0.780
S 0.538 0.280 0.744
S 0.462 0.744 0.280
S 0.771 0.807 0.223
S 0.229 0.223 0.807
S 0.271 0.723 0... |
Below is a description of a material. | The chemical formula is: Nd5Te2Cl3O10.
The Raman spectrum shows main peaks at: 164.6cm-1(0.02), 379.4cm-1(0.11), 427.1cm-1(0.08), 532.2cm-1(0.05), 603.8cm-1(0.05), 670.6cm-1(0.38), 818.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-560170 | 164.6cm-1(0.02), 379.4cm-1(0.11), 427.1cm-1(0.08), 532.2cm-1(0.05), 603.8cm-1(0.05), 670.6cm-1(0.38), 818.6cm-1(1.0) | 6.91 6.91 10.06
90 90 48
Nd 0.602 0.602 0.733
Nd 0.292 0.292 0.606
Nd 0.398 0.398 0.267
Nd 0.708 0.708 0.394
Nd -0.000 -0.000 0.500
Te 0.083 0.083 0.168
Te 0.917 0.917 0.832
Cl 0.158 0.158 0.850
Cl 0.842 0.842 0.150
Cl 0.500 0.500 0.000
O 0.600 0.107 0.441
O 0.893 0.400 0.559
O 0.703 0.190 0.704
O 0.107 0.600 0.441
O 0... |
Below is a description of a material. | The chemical formula is: SiC.
The Raman spectrum shows main peaks at: 579.9cm-1(0.04), 775.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-568696 | 579.9cm-1(0.04), 775.6cm-1(1.0) | 3.08 3.08 35.26
90 90 120
Si 0.667 0.333 0.857
Si 0.000 0.000 0.357
Si 0.000 0.000 0.786
Si 0.333 0.667 0.929
Si 0.667 0.333 0.143
Si 0.667 0.333 0.429
Si 0.000 0.000 0.214
Si 0.000 0.000 0.643
Si 0.000 0.000 0.000
Si 0.667 0.333 0.572
Si 0.333 0.667 0.072
Si 0.333 0.667 0.714
Si 0.333 0.667 0.500
Si 0.333 0.667 0.286
... |
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-680111 | 107.3cm-1(1.0) | 4.22 4.22 27.41
90 90 120
Cd 0.000 0.000 0.562
Cd 0.667 0.333 0.313
Cd 0.667 0.333 0.812
Cd 0.667 0.333 0.063
I 0.333 0.667 0.375
I 0.333 0.667 0.125
I 0.333 0.667 0.875
I 0.000 0.000 0.000
I 0.667 0.333 0.500
I 0.000 0.000 0.750
I 0.333 0.667 0.625
I 0.000 0.000 0.250 |
Below is a description of a material. | The chemical formula is: ThBrN.
The Raman spectrum shows main peaks at: 126.4cm-1(0.15), 183.7cm-1(0.13), 393.7cm-1(1.0), 541.7cm-1(0.93).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-28066 | 126.4cm-1(0.15), 183.7cm-1(0.13), 393.7cm-1(1.0), 541.7cm-1(0.93) | 4.07 4.07 7.45
90 90 90
N 0.000 0.000 0.000
N 0.500 0.500 0.000
Br 0.500 0.000 0.631
Br 0.000 0.500 0.369
Th 0.000 0.500 0.846
Th 0.500 0.000 0.154 |
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