instruction stringclasses 1
value | input stringlengths 178 510 | id stringlengths 6 9 | peak_text stringlengths 13 336 | output stringlengths 63 821 |
|---|---|---|---|---|
Below is a description of a material. | The chemical formula is: CuTe2I.
The Raman spectrum shows main peaks at: 88.2cm-1(0.1), 145.5cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-31037 | 88.2cm-1(0.1), 145.5cm-1(1.0) | 8.60 4.88 12.66
90 115 90
Cu 0.807 0.869 0.248
Cu 0.193 0.369 0.252
Cu 0.193 0.131 0.752
Cu 0.807 0.631 0.748
Te 0.722 0.510 0.357
Te 0.278 0.010 0.143
Te 0.278 0.490 0.643
Te 0.722 0.990 0.857
Te 0.422 0.723 0.359
Te 0.578 0.223 0.141
Te 0.578 0.277 0.641
Te 0.422 0.777 0.859
I 0.093 0.116 0.390
I 0.907 0.616 0.110
I ... |
Below is a description of a material. | The chemical formula is: Tl2O.
The Raman spectrum shows main peaks at: 159.8cm-1(1.0), 379.4cm-1(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-27484 | 159.8cm-1(1.0), 379.4cm-1(0.17) | 12.70 12.70 12.70
15 15 15
O 0.583 0.583 0.583
O 0.417 0.417 0.417
Tl 0.290 0.290 0.290
Tl 0.710 0.710 0.710
Tl 0.877 0.877 0.877
Tl 0.123 0.123 0.123 |
Below is a description of a material. | The chemical formula is: TbScO3.
The Raman spectrum shows main peaks at: 159.8cm-1(0.06), 212.3cm-1(0.12), 245.7cm-1(0.11), 303.0cm-1(0.15), 317.3cm-1(0.31), 346.0cm-1(0.08), 379.4cm-1(0.18), 455.8cm-1(1.0), 494.0cm-1(0.23), 508.3cm-1(0.32).
Generate atomic structure description with lattice lengths, angles, coordinate... | mp-31119 | 159.8cm-1(0.06), 212.3cm-1(0.12), 245.7cm-1(0.11), 303.0cm-1(0.15), 317.3cm-1(0.31), 346.0cm-1(0.08), 379.4cm-1(0.18), 455.8cm-1(1.0), 494.0cm-1(0.23), 508.3cm-1(0.32) | 5.70 7.88 5.41
90 90 90
O 0.305 0.567 0.692
O 0.195 0.433 0.192
O 0.805 0.933 0.808
O 0.695 0.067 0.308
O 0.695 0.433 0.308
O 0.805 0.567 0.808
O 0.195 0.067 0.192
O 0.305 0.933 0.692
O 0.555 0.250 0.871
O 0.945 0.750 0.371
O 0.055 0.250 0.629
O 0.445 0.750 0.129
Sc 0.500 0.500 0.000
Sc 0.000 0.500 0.500
Sc 0.000 0.000... |
Below is a description of a material. | The chemical formula is: Pb3SeO5.
The Raman spectrum shows main peaks at: 140.7cm-1(0.1), 412.8cm-1(0.07), 446.2cm-1(0.1), 642.0cm-1(0.06), 675.4cm-1(0.09), 766.1cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-510293 | 140.7cm-1(0.1), 412.8cm-1(0.07), 446.2cm-1(0.1), 642.0cm-1(0.06), 675.4cm-1(0.09), 766.1cm-1(1.0) | 7.52 7.52 5.75
90 90 90
Pb 0.118 0.882 0.189
Pb 0.882 0.118 0.689
Pb 0.639 0.867 0.188
Pb 0.361 0.133 0.688
Pb 0.133 0.361 0.188
Pb 0.867 0.639 0.688
Se 0.626 0.374 0.137
Se 0.374 0.626 0.637
O 0.869 0.864 0.951
O 0.131 0.136 0.451
O 0.136 0.131 0.951
O 0.864 0.869 0.451
O 0.779 0.221 0.224
O 0.221 0.779 0.724
O 0.438 ... |
Below is a description of a material. | The chemical formula is: Ge3Bi2O9.
The Raman spectrum shows main peaks at: 54.8cm-1(0.12), 78.6cm-1(0.21), 150.3cm-1(1.0), 193.2cm-1(0.37).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-29218 | 54.8cm-1(0.12), 78.6cm-1(0.21), 150.3cm-1(1.0), 193.2cm-1(0.37) | 6.92 6.92 9.99
90 90 120
O 0.429 0.358 0.603
O 0.358 0.929 0.103
O 0.071 0.429 0.103
O 0.929 0.571 0.603
O 0.642 0.071 0.603
O 0.571 0.642 0.103
O 0.571 0.642 0.397
O 0.642 0.071 0.897
O 0.929 0.571 0.897
O 0.071 0.429 0.397
O 0.206 0.934 0.750
O 0.934 0.728 0.250
O 0.272 0.206 0.250
O 0.728 0.794 0.750
O 0.066 0.272 0... |
Below is a description of a material. | The chemical formula is: KTlO2.
The Raman spectrum shows main peaks at: 236.2cm-1(0.37), 417.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-8175 | 236.2cm-1(0.37), 417.6cm-1(1.0) | 6.43 6.43 6.43
31 31 31
O 0.732 0.732 0.732
O 0.268 0.268 0.268
K 0.500 0.500 0.500
Tl -0.000 1.000 0.000 |
Below is a description of a material. | The chemical formula is: K4BeP2.
The Raman spectrum shows main peaks at: 54.8cm-1(0.11), 78.6cm-1(0.14), 121.6cm-1(0.21), 360.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-9872 | 54.8cm-1(0.11), 78.6cm-1(0.14), 121.6cm-1(0.21), 360.3cm-1(1.0) | 8.95 8.95 8.95
36 36 36
Be 0.000 0.000 0.000
P 0.079 0.079 0.079
P 0.921 0.921 0.921
K 0.377 0.377 0.377
K 0.623 0.623 0.623
K 0.209 0.209 0.209
K 0.791 0.791 0.791 |
Below is a description of a material. | The chemical formula is: WBr6.
The Raman spectrum shows main peaks at: 126.4cm-1(0.32), 183.7cm-1(0.3), 241.0cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-28483 | 126.4cm-1(0.32), 183.7cm-1(0.3), 241.0cm-1(1.0) | 6.84 6.84 6.84
55 55 55
W 0.000 0.000 0.000
Br 0.087 0.393 0.766
Br 0.393 0.766 0.087
Br 0.766 0.087 0.393
Br 0.913 0.607 0.234
Br 0.607 0.234 0.913
Br 0.234 0.913 0.607 |
Below is a description of a material. | The chemical formula is: Ho3ScO6.
The Raman spectrum shows main peaks at: 135.9cm-1(0.07), 155.0cm-1(0.08), 202.8cm-1(0.08), 279.1cm-1(0.56), 346.0cm-1(0.89), 384.2cm-1(1.0), 417.6cm-1(0.19), 460.6cm-1(0.97), 494.0cm-1(0.58), 575.1cm-1(0.2), 603.8cm-1(0.2), 637.2cm-1(0.16).
Generate atomic structure description with la... | mp-13840 | 135.9cm-1(0.07), 155.0cm-1(0.08), 202.8cm-1(0.08), 279.1cm-1(0.56), 346.0cm-1(0.89), 384.2cm-1(1.0), 417.6cm-1(0.19), 460.6cm-1(0.97), 494.0cm-1(0.58), 575.1cm-1(0.2), 603.8cm-1(0.2), 637.2cm-1(0.16) | 6.50 6.50 6.50
92 92 92
O 0.463 0.593 0.808
O 0.808 0.463 0.593
O 0.593 0.808 0.463
O 0.537 0.407 0.192
O 0.192 0.537 0.407
O 0.407 0.192 0.537
O 0.913 0.070 0.307
O 0.307 0.913 0.070
O 0.930 0.693 0.087
O 0.693 0.087 0.930
O 0.087 0.930 0.693
O 0.070 0.307 0.913
Sc 0.500 0.500 0.500
Sc 0.000 0.000 0.000
Ho 0.931 0.747... |
Below is a description of a material. | The chemical formula is: K3W2Cl9.
The Raman spectrum shows main peaks at: 78.6cm-1(0.97), 93.0cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-27506 | 78.6cm-1(0.97), 93.0cm-1(1.0) | 7.24 7.24 15.90
90 90 120
Cl 0.768 0.646 0.906
Cl 0.646 0.878 0.406
Cl 0.122 0.768 0.406
Cl 0.878 0.232 0.906
Cl 0.354 0.122 0.906
Cl 0.232 0.354 0.406
Cl 0.232 0.354 0.094
Cl 0.354 0.122 0.594
Cl 0.878 0.232 0.594
Cl 0.122 0.768 0.094
Cl 0.012 0.567 0.750
Cl 0.567 0.555 0.250
Cl 0.445 0.012 0.250
Cl 0.555 0.988 0.750
... |
Below is a description of a material. | The chemical formula is: Ba2Mg3F10.
The Raman spectrum shows main peaks at: 93.0cm-1(0.62), 107.3cm-1(0.5), 121.6cm-1(0.6), 135.9cm-1(0.29), 174.1cm-1(0.52), 188.4cm-1(1.0), 207.5cm-1(0.87), 226.6cm-1(0.73).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-541162 | 93.0cm-1(0.62), 107.3cm-1(0.5), 121.6cm-1(0.6), 135.9cm-1(0.29), 174.1cm-1(0.52), 188.4cm-1(1.0), 207.5cm-1(0.87), 226.6cm-1(0.73) | 9.71 9.71 7.78
110 110 35
Ba 0.718 0.718 0.816
Ba 0.282 0.282 0.184
Ba 0.614 0.614 0.220
Ba 0.386 0.386 0.780
Mg 0.926 0.926 0.045
Mg 0.074 0.074 0.955
Mg 0.823 0.823 0.483
Mg 0.177 0.177 0.517
Mg 0.746 0.254 0.500
Mg 0.254 0.746 0.500
F 0.634 0.144 0.473
F 0.856 0.366 0.527
F 0.366 0.856 0.527
F 0.144 0.634 0.473
F 0.... |
Below is a description of a material. | The chemical formula is: MgB12C2.
The Raman spectrum shows main peaks at: 145.5cm-1(0.04), 207.5cm-1(0.02), 384.2cm-1(0.05), 513.1cm-1(0.07), 532.2cm-1(0.06), 618.1cm-1(0.23), 713.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-568803 | 145.5cm-1(0.04), 207.5cm-1(0.02), 384.2cm-1(0.05), 513.1cm-1(0.07), 532.2cm-1(0.06), 618.1cm-1(0.23), 713.6cm-1(1.0) | 6.88 6.88 6.88
132 89 109
Mg 0.610 0.860 0.750
Mg 0.390 0.140 0.250
B 0.363 0.709 0.176
B 0.776 0.682 0.094
B 0.224 0.499 0.402
B 0.967 0.291 0.154
B 0.637 0.814 0.346
B 0.033 0.709 0.846
B 0.596 0.499 0.774
B 0.224 0.318 0.906
B 0.637 0.291 0.824
B 0.646 0.480 0.167
B 0.404 0.501 0.226
B 0.187 0.520 0.667
B 0.033 0.18... |
Below is a description of a material. | The chemical formula is: NaSbCl6.
The Raman spectrum shows main peaks at: 174.1cm-1(0.05), 279.1cm-1(0.13), 312.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-28177 | 174.1cm-1(0.05), 279.1cm-1(0.13), 312.6cm-1(1.0) | 6.47 6.47 10.54
90 90 90
Na 0.000 0.000 0.750
Na 0.000 0.000 0.250
Cl 0.793 0.192 0.000
Cl 0.808 0.793 0.500
Cl 0.192 0.207 0.500
Cl 0.207 0.808 0.000
Cl 0.218 0.354 0.160
Cl 0.646 0.218 0.660
Cl 0.354 0.782 0.660
Cl 0.782 0.646 0.160
Cl 0.782 0.646 0.840
Cl 0.354 0.782 0.340
Cl 0.646 0.218 0.340
Cl 0.218 0.354 0.840
S... |
Below is a description of a material. | The chemical formula is: BaHo2PdO5.
The Raman spectrum shows main peaks at: 164.6cm-1(0.04), 388.9cm-1(0.04), 627.6cm-1(0.12), 704.0cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-9785 | 164.6cm-1(0.04), 388.9cm-1(0.04), 627.6cm-1(0.12), 704.0cm-1(1.0) | 6.45 6.45 5.82
90 90 90
O 0.500 0.500 0.500
O 0.000 0.000 0.500
O 0.640 0.140 0.261
O 0.360 0.860 0.261
O 0.140 0.360 0.261
O 0.860 0.640 0.261
O 0.640 0.140 0.739
O 0.860 0.640 0.739
O 0.360 0.860 0.739
O 0.140 0.360 0.739
Pd 0.500 0.000 0.000
Pd 0.000 0.500 0.000
Ba 0.500 0.500 0.000
Ba 0.000 0.000 0.000
Ho 0.673 0.8... |
Below is a description of a material. | The chemical formula is: Na5Y4Si4O16F.
The Raman spectrum shows main peaks at: 279.1cm-1(0.11), 312.6cm-1(0.06), 369.8cm-1(0.08), 503.5cm-1(0.08), 546.5cm-1(1.0), 842.5cm-1(0.17), 890.2cm-1(0.1), 909.3cm-1(0.14), 942.7cm-1(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom t... | mp-557696 | 279.1cm-1(0.11), 312.6cm-1(0.06), 369.8cm-1(0.08), 503.5cm-1(0.08), 546.5cm-1(1.0), 842.5cm-1(0.17), 890.2cm-1(0.1), 909.3cm-1(0.14), 942.7cm-1(0.06) | 8.59 8.59 8.59
95 95 143
Na 0.595 0.900 0.515
Na 0.500 0.500 1.000
Na 0.920 0.405 0.305
Na 0.100 0.615 0.695
Na 0.385 0.080 0.485
Y 0.157 0.860 0.067
Y 0.140 0.206 0.297
Y 0.909 0.843 0.703
Y 0.794 0.091 0.933
Si 0.736 0.593 0.351
Si 0.407 0.759 0.143
Si 0.616 0.264 0.857
Si 0.241 0.384 0.649
O 0.372 0.871 0.278
O 0.79... |
Below is a description of a material. | The chemical formula is: NaBiO2.
The Raman spectrum shows main peaks at: 283.9cm-1(0.08), 365.1cm-1(0.11), 388.9cm-1(0.44), 417.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-22984 | 283.9cm-1(0.08), 365.1cm-1(0.11), 388.9cm-1(0.44), 417.6cm-1(1.0) | 5.03 5.03 5.91
114 114 89
O 0.131 0.302 0.242
O 0.698 0.869 0.258
O 0.302 0.131 0.742
O 0.869 0.698 0.758
Na 0.373 0.627 0.750
Na 0.627 0.373 0.250
Bi 0.121 0.879 0.250
Bi 0.879 0.121 0.750 |
Below is a description of a material. | The chemical formula is: RbAuSe.
The Raman spectrum shows main peaks at: 69.1cm-1(0.08), 102.5cm-1(0.17), 202.8cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-9731 | 69.1cm-1(0.08), 102.5cm-1(0.17), 202.8cm-1(1.0) | 5.38 5.38 6.79
90 90 101
Se 0.793 0.207 0.750
Se 0.207 0.793 0.250
Rb 0.366 0.634 0.750
Rb 0.634 0.366 0.250
Au 0.000 0.000 0.000
Au 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Ge3Sb2O9.
The Raman spectrum shows main peaks at: 64.3cm-1(0.1), 93.0cm-1(0.34), 145.5cm-1(1.0), 159.8cm-1(0.5), 217.1cm-1(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-17708 | 64.3cm-1(0.1), 93.0cm-1(0.34), 145.5cm-1(1.0), 159.8cm-1(0.5), 217.1cm-1(0.18) | 7.02 7.02 9.75
90 90 120
O 0.657 0.091 0.900
O 0.567 0.657 0.400
O 0.091 0.433 0.400
O 0.909 0.567 0.900
O 0.433 0.343 0.900
O 0.343 0.909 0.400
O 0.343 0.909 0.100
O 0.433 0.343 0.600
O 0.909 0.567 0.600
O 0.091 0.433 0.100
O 0.567 0.657 0.100
O 0.657 0.091 0.600
O 0.732 0.803 0.750
O 0.929 0.732 0.250
O 0.803 0.071 0... |
Below is a description of a material. | The chemical formula is: InI3O9.
The Raman spectrum shows main peaks at: 97.7cm-1(0.04), 155.0cm-1(0.11), 221.9cm-1(1.0), 269.6cm-1(0.59).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-23559 | 97.7cm-1(0.04), 155.0cm-1(0.11), 221.9cm-1(1.0), 269.6cm-1(0.59) | 7.33 7.33 7.33
82 82 82
O 0.272 0.782 0.578
O 0.578 0.272 0.782
O 0.782 0.578 0.272
O 0.728 0.218 0.422
O 0.422 0.728 0.218
O 0.218 0.422 0.728
O 0.916 0.691 0.574
O 0.574 0.916 0.691
O 0.065 0.705 0.951
O 0.705 0.951 0.065
O 0.951 0.065 0.705
O 0.935 0.295 0.049
O 0.295 0.049 0.935
O 0.049 0.935 0.295
O 0.309 0.426 0.... |
Below is a description of a material. | The chemical formula is: Zn2Te3O8.
The Raman spectrum shows main peaks at: 169.3cm-1(0.13), 236.2cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-3502 | 169.3cm-1(0.13), 236.2cm-1(1.0) | 6.80 6.80 11.67
98 98 45
O 0.716 0.750 0.464
O 0.250 0.284 0.036
O 0.284 0.250 0.536
O 0.750 0.716 0.964
O 0.425 0.188 0.312
O 0.812 0.575 0.188
O 0.575 0.812 0.688
O 0.188 0.425 0.812
O 0.003 0.770 0.362
O 0.230 0.997 0.138
O 0.994 0.842 0.642
O 0.158 0.006 0.858
O 0.006 0.158 0.358
O 0.842 0.994 0.142
O 0.770 0.003 0... |
Below is a description of a material. | The chemical formula is: KAg2PS4.
The Raman spectrum shows main peaks at: 178.9cm-1(0.03), 260.1cm-1(0.25), 279.1cm-1(0.42), 403.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-12532 | 178.9cm-1(0.03), 260.1cm-1(0.25), 279.1cm-1(0.42), 403.3cm-1(1.0) | 6.18 6.18 6.18
116 116 96
P 0.000 0.000 0.000
S 0.325 0.957 1.000
S 0.957 0.325 0.000
S 0.675 0.675 0.632
S 0.043 0.043 0.368
K 0.500 0.500 0.000
Ag 0.250 0.750 0.500
Ag 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Sr2SmSbO6.
The Raman spectrum shows main peaks at: 174.1cm-1(0.03), 255.3cm-1(0.03), 388.9cm-1(0.11), 417.6cm-1(0.04), 560.8cm-1(0.26), 713.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-972216 | 174.1cm-1(0.03), 255.3cm-1(0.03), 388.9cm-1(0.11), 417.6cm-1(0.04), 560.8cm-1(0.26), 713.6cm-1(1.0) | 5.84 5.94 10.13
90 124 90
Sr 0.761 0.959 0.750
Sr 0.239 0.459 0.750
Sr 0.239 0.041 0.250
Sr 0.761 0.541 0.250
Sm 0.500 0.000 1.000
Sm 0.500 0.500 0.500
Sb 0.000 0.500 0.000
Sb 0.000 0.000 0.500
O 0.681 0.529 0.768
O 0.319 0.029 0.732
O 0.319 0.471 0.232
O 0.681 0.971 0.268
O 0.859 0.726 0.549
O 0.141 0.226 0.951
O 0.14... |
Below is a description of a material. | The chemical formula is: Na6S2ClO8F.
The Raman spectrum shows main peaks at: 451.0cm-1(0.06), 599.0cm-1(0.07), 947.5cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-23657 | 451.0cm-1(0.06), 599.0cm-1(0.07), 947.5cm-1(1.0) | 7.12 7.12 7.12
60 60 60
O 0.835 0.494 0.835
O 0.506 0.165 0.165
O 0.165 0.165 0.165
O 0.165 0.165 0.506
O 0.835 0.835 0.835
O 0.835 0.835 0.494
O 0.494 0.835 0.835
O 0.165 0.506 0.165
F 0.000 0.000 0.000
Na 0.777 0.777 0.223
Na 0.777 0.223 0.777
Na 0.223 0.777 0.777
Na 0.223 0.223 0.777
Na 0.777 0.223 0.223
Na 0.223 0.... |
Below is a description of a material. | The chemical formula is: ThSe2.
The Raman spectrum shows main peaks at: 54.8cm-1(0.32), 73.9cm-1(0.52), 112.1cm-1(1.0), 174.1cm-1(0.68), 193.2cm-1(0.52).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-7951 | 54.8cm-1(0.32), 73.9cm-1(0.52), 112.1cm-1(1.0), 174.1cm-1(0.68), 193.2cm-1(0.52) | 7.55 4.35 9.04
90 90 90
Se 0.030 0.250 0.835
Se 0.970 0.750 0.165
Se 0.530 0.250 0.665
Se 0.470 0.750 0.335
Se 0.360 0.750 0.932
Se 0.640 0.250 0.068
Se 0.860 0.750 0.568
Se 0.140 0.250 0.432
Th 0.252 0.250 0.125
Th 0.748 0.750 0.875
Th 0.752 0.250 0.375
Th 0.248 0.750 0.625 |
Below is a description of a material. | The chemical formula is: Al2Te5.
The Raman spectrum shows main peaks at: 112.1cm-1(0.41), 135.9cm-1(1.0), 236.2cm-1(0.16), 365.1cm-1(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-9254 | 112.1cm-1(0.41), 135.9cm-1(1.0), 236.2cm-1(0.16), 365.1cm-1(0.25) | 7.05 7.05 9.64
124 124 34
Al 0.374 0.374 0.100
Al 0.626 0.626 0.900
Te 0.596 0.596 0.381
Te 0.404 0.404 0.619
Te 1.000 -0.000 0.500
Te 0.181 0.181 0.112
Te 0.819 0.819 0.888 |
Below is a description of a material. | The chemical formula is: Na2TeO4.
The Raman spectrum shows main peaks at: 140.7cm-1(0.04), 188.4cm-1(0.04), 241.0cm-1(0.45), 283.9cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-27537 | 140.7cm-1(0.04), 188.4cm-1(0.04), 241.0cm-1(0.45), 283.9cm-1(1.0) | 5.78 12.19 5.24
90 90 90
O 0.798 0.175 0.612
O 0.702 0.325 0.112
O 0.298 0.325 0.388
O 0.202 0.175 0.888
O 0.202 0.825 0.388
O 0.298 0.675 0.888
O 0.702 0.675 0.612
O 0.798 0.825 0.112
O 0.820 0.949 0.572
O 0.680 0.551 0.072
O 0.320 0.551 0.428
O 0.180 0.949 0.928
O 0.820 0.051 0.072
O 0.680 0.449 0.572
O 0.320 0.449 0... |
Below is a description of a material. | The chemical formula is: CsErSiS4.
The Raman spectrum shows main peaks at: 150.3cm-1(0.05), 217.1cm-1(0.19), 283.9cm-1(1.0), 494.0cm-1(0.04), 532.2cm-1(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-16972 | 150.3cm-1(0.05), 217.1cm-1(0.19), 283.9cm-1(1.0), 494.0cm-1(0.04), 532.2cm-1(0.14) | 6.26 6.59 17.50
90 90 90
Si 0.709 0.482 0.669
Si 0.291 0.982 0.831
Si 0.791 0.518 0.169
Si 0.209 0.018 0.331
S 0.062 0.749 0.852
S 0.562 0.751 0.148
S 0.938 0.249 0.648
S 0.438 0.251 0.352
S 0.399 0.750 0.343
S 0.101 0.250 0.843
S 0.899 0.750 0.657
S 0.601 0.250 0.157
S 0.941 0.013 0.404
S 0.441 0.487 0.596
S 0.059 0.5... |
Below is a description of a material. | The chemical formula is: TbCsZnTe3.
The Raman spectrum shows main peaks at: 59.5cm-1(0.15), 93.0cm-1(0.36), 121.6cm-1(1.0), 164.6cm-1(0.99).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-638078 | 59.5cm-1(0.15), 93.0cm-1(0.36), 121.6cm-1(1.0), 164.6cm-1(0.99) | 8.66 8.66 11.52
90 90 150
Tb 0.500 0.500 0.500
Tb 0.500 0.500 0.000
Cs 0.247 0.753 0.750
Cs 0.753 0.247 0.250
Zn 0.964 0.036 0.750
Zn 0.036 0.964 0.250
Te 0.438 0.562 0.250
Te 0.878 0.122 0.941
Te 0.878 0.122 0.559
Te 0.562 0.438 0.750
Te 0.122 0.878 0.441
Te 0.122 0.878 0.059 |
Below is a description of a material. | The chemical formula is: Cs3B12H12Cl.
The Raman spectrum shows main peaks at: 88.2cm-1(0.16), 589.4cm-1(0.27), 680.2cm-1(0.74), 699.2cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-24799 | 88.2cm-1(0.16), 589.4cm-1(0.27), 680.2cm-1(0.74), 699.2cm-1(1.0) | 7.04 7.04 7.04
92 92 92
H 0.209 0.209 0.726
H 0.726 0.209 0.209
H 0.209 0.726 0.209
H 0.791 0.274 0.791
H 0.098 0.098 0.398
H 0.398 0.098 0.098
H 0.098 0.398 0.098
H 0.902 0.602 0.902
H 0.902 0.902 0.602
H 0.602 0.902 0.902
H 0.791 0.791 0.274
H 0.274 0.791 0.791
B 0.879 0.160 0.879
B 0.121 0.840 0.121
B 0.840 0.121 0.... |
Below is a description of a material. | The chemical formula is: TaBO4.
The Raman spectrum shows main peaks at: 198.0cm-1(0.09), 293.5cm-1(0.41), 427.1cm-1(0.14), 455.8cm-1(0.67), 465.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-4624 | 198.0cm-1(0.09), 293.5cm-1(0.41), 427.1cm-1(0.14), 455.8cm-1(0.67), 465.3cm-1(1.0) | 5.19 5.19 5.19
106 106 116
B 0.250 0.750 0.500
B 0.500 0.500 1.000
O 0.074 0.396 0.321
O 0.146 0.324 0.821
O 0.604 0.926 0.679
O 0.676 0.854 0.179
O 0.676 0.497 0.821
O 0.247 0.926 0.321
O 0.074 0.753 0.679
O 0.503 0.324 0.179
Ta 0.750 0.250 0.500
Ta 0.000 1.000 1.000 |
Below is a description of a material. | The chemical formula is: Sm3GaO6.
The Raman spectrum shows main peaks at: 174.1cm-1(0.05), 236.2cm-1(0.1), 341.2cm-1(0.36), 388.9cm-1(0.23), 412.8cm-1(0.37), 436.7cm-1(0.36), 532.2cm-1(0.56), 589.4cm-1(0.23), 618.1cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-31110 | 174.1cm-1(0.05), 236.2cm-1(0.1), 341.2cm-1(0.36), 388.9cm-1(0.23), 412.8cm-1(0.37), 436.7cm-1(0.36), 532.2cm-1(0.56), 589.4cm-1(0.23), 618.1cm-1(1.0) | 7.23 7.23 5.50
90 90 102
O 0.216 0.784 0.170
O 0.784 0.216 0.670
O 0.039 0.961 0.638
O 0.961 0.039 0.138
O 0.355 0.326 0.697
O 0.645 0.674 0.197
O 0.674 0.645 0.697
O 0.326 0.355 0.197
O 0.895 0.418 0.174
O 0.105 0.582 0.674
O 0.582 0.105 0.174
O 0.418 0.895 0.674
Ga 0.192 0.808 0.501
Ga 0.808 0.192 0.001
Sm 0.397 0.60... |
Below is a description of a material. | The chemical formula is: PrAlO3.
The Raman spectrum shows main peaks at: 169.3cm-1(0.1), 250.5cm-1(1.0), 494.0cm-1(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-3466 | 169.3cm-1(0.1), 250.5cm-1(1.0), 494.0cm-1(0.23) | 5.30 5.30 5.30
60 60 60
O 0.296 0.750 0.204
O 0.750 0.204 0.296
O 0.204 0.296 0.750
O 0.704 0.250 0.796
O 0.796 0.704 0.250
O 0.250 0.796 0.704
Al 0.500 0.500 0.500
Al 0.000 0.000 -0.000
Pr 0.750 0.750 0.750
Pr 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: NaLuCl4.
The Raman spectrum shows main peaks at: 102.5cm-1(0.19), 140.7cm-1(0.09), 155.0cm-1(0.1), 202.8cm-1(0.08), 241.0cm-1(0.57), 288.7cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-29001 | 102.5cm-1(0.19), 140.7cm-1(0.09), 155.0cm-1(0.1), 202.8cm-1(0.08), 241.0cm-1(0.57), 288.7cm-1(1.0) | 6.22 15.80 6.49
90 90 90
Na 0.000 0.318 0.250
Na 0.500 0.182 0.750
Na 0.000 0.682 0.750
Na 0.500 0.818 0.250
Cl 0.261 0.319 0.600
Cl 0.769 0.951 0.425
Cl 0.269 0.549 0.575
Cl 0.731 0.549 0.925
Cl 0.761 0.181 0.400
Cl 0.239 0.819 0.600
Cl 0.739 0.319 0.900
Cl 0.239 0.181 0.100
Cl 0.261 0.681 0.100
Cl 0.739 0.681 0.400
C... |
Below is a description of a material. | The chemical formula is: Li2BeSiO4.
The Raman spectrum shows main peaks at: 393.7cm-1(0.05), 489.2cm-1(0.1), 732.7cm-1(0.03), 842.5cm-1(1.0), 880.7cm-1(0.16), 899.7cm-1(0.14), 961.8cm-1(0.03).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-8070 | 393.7cm-1(0.05), 489.2cm-1(0.1), 732.7cm-1(0.03), 842.5cm-1(1.0), 880.7cm-1(0.16), 899.7cm-1(0.14), 961.8cm-1(0.03) | 4.70 4.94 7.69
90 127 90
Li 0.499 0.824 0.500
Li 0.499 0.176 0.000
Li 0.751 0.666 0.253
Li 0.751 0.334 0.753
Be 0.260 0.679 0.752
Be 0.260 0.321 0.252
O 0.329 0.801 0.972
O 0.638 0.301 0.282
O 0.950 0.141 0.033
O 0.329 0.199 0.472
O 0.950 0.859 0.533
O 0.137 0.642 0.220
O 0.137 0.358 0.720
O 0.638 0.699 0.782
Si 0.011 ... |
Below is a description of a material. | The chemical formula is: CaZrS3.
The Raman spectrum shows main peaks at: 97.7cm-1(0.13), 116.8cm-1(0.14), 150.3cm-1(0.18), 178.9cm-1(0.27), 202.8cm-1(0.26), 226.6cm-1(1.0), 260.1cm-1(0.37), 312.6cm-1(0.57).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-7781 | 97.7cm-1(0.13), 116.8cm-1(0.14), 150.3cm-1(0.18), 178.9cm-1(0.27), 202.8cm-1(0.26), 226.6cm-1(1.0), 260.1cm-1(0.37), 312.6cm-1(0.57) | 7.01 9.51 6.44
90 90 90
S 0.188 0.064 0.321
S 0.312 0.936 0.821
S 0.688 0.436 0.179
S 0.812 0.564 0.679
S 0.812 0.936 0.679
S 0.688 0.064 0.179
S 0.312 0.564 0.821
S 0.188 0.436 0.321
S 0.967 0.750 0.127
S 0.533 0.250 0.627
S 0.467 0.750 0.373
S 0.033 0.250 0.873
Ca 0.097 0.750 0.536
Ca 0.403 0.250 0.036
Ca 0.597 0.750... |
Below is a description of a material. | The chemical formula is: ZnI2O6.
The Raman spectrum shows main peaks at: 307.8cm-1(0.07), 336.4cm-1(0.05), 374.6cm-1(0.06), 408.0cm-1(0.07), 627.6cm-1(0.05), 661.1cm-1(0.23), 684.9cm-1(0.19), 713.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-23360 | 307.8cm-1(0.07), 336.4cm-1(0.05), 374.6cm-1(0.06), 408.0cm-1(0.07), 627.6cm-1(0.05), 661.1cm-1(0.23), 684.9cm-1(0.19), 713.6cm-1(1.0) | 5.47 5.01 9.34
90 90 90
O 0.557 0.312 0.402
O 0.443 0.812 0.598
O 0.141 0.364 0.566
O 0.859 0.864 0.434
O 0.098 0.295 0.271
O 0.902 0.795 0.729
O 0.351 0.800 0.918
O 0.649 0.300 0.082
O 0.465 0.853 0.200
O 0.535 0.353 0.800
O 0.983 0.840 0.119
O 0.017 0.340 0.881
Zn 0.770 0.076 0.254
Zn 0.230 0.576 0.746
I 0.736 0.520 ... |
Below is a description of a material. | The chemical formula is: AlCuCl4.
The Raman spectrum shows main peaks at: 155.0cm-1(0.22), 212.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-28020 | 155.0cm-1(0.22), 212.3cm-1(1.0) | 5.36 5.36 9.89
90 90 90
Al 0.500 0.000 0.250
Al 0.000 0.500 0.750
Cl 0.762 0.268 0.873
Cl 0.238 0.732 0.873
Cl 0.732 0.238 0.373
Cl 0.238 0.268 0.627
Cl 0.762 0.732 0.627
Cl 0.268 0.238 0.127
Cl 0.732 0.762 0.127
Cl 0.268 0.762 0.373
Cu 0.000 0.000 0.000
Cu 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Sr2VN3.
The Raman spectrum shows main peaks at: 260.1cm-1(0.04), 336.4cm-1(0.07), 369.8cm-1(0.05), 408.0cm-1(0.05), 479.6cm-1(0.09), 727.9cm-1(0.07), 832.9cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-17012 | 260.1cm-1(0.04), 336.4cm-1(0.07), 369.8cm-1(0.05), 408.0cm-1(0.05), 479.6cm-1(0.09), 727.9cm-1(0.07), 832.9cm-1(1.0) | 6.15 6.15 12.22
90 90 125
N 0.144 0.324 0.045
N 0.676 0.856 0.455
N 0.856 0.676 0.955
N 0.324 0.144 0.545
N 0.981 0.019 0.250
N 0.019 0.981 0.750
N 0.439 0.561 0.250
N 0.551 0.872 0.867
N 0.872 0.551 0.367
N 0.449 0.128 0.133
N 0.128 0.449 0.633
N 0.561 0.439 0.750
V 0.257 0.260 0.664
V 0.743 0.740 0.336
V 0.740 0.743 ... |
Below is a description of a material. | The chemical formula is: CaTiO3.
The Raman spectrum shows main peaks at: 150.3cm-1(0.05), 188.4cm-1(0.11), 226.6cm-1(0.17), 250.5cm-1(0.4), 293.5cm-1(0.19), 341.2cm-1(0.28), 451.0cm-1(1.0), 479.6cm-1(0.39), 498.7cm-1(0.71), 513.1cm-1(0.52).
Generate atomic structure description with lattice lengths, angles, coordinates... | mp-4019 | 150.3cm-1(0.05), 188.4cm-1(0.11), 226.6cm-1(0.17), 250.5cm-1(0.4), 293.5cm-1(0.19), 341.2cm-1(0.28), 451.0cm-1(1.0), 479.6cm-1(0.39), 498.7cm-1(0.71), 513.1cm-1(0.52) | 5.45 7.60 5.34
90 90 90
O 0.479 0.750 0.580
O 0.521 0.250 0.420
O 0.979 0.750 0.920
O 0.021 0.250 0.080
O 0.791 0.958 0.292
O 0.209 0.458 0.708
O 0.209 0.042 0.708
O 0.791 0.542 0.292
O 0.291 0.958 0.208
O 0.709 0.458 0.792
O 0.709 0.042 0.792
O 0.291 0.542 0.208
Ca 0.545 0.750 0.010
Ca 0.455 0.250 0.990
Ca 0.045 0.750... |
Below is a description of a material. | The chemical formula is: CaHgO2.
The Raman spectrum shows main peaks at: 245.7cm-1(0.07), 656.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-7041 | 245.7cm-1(0.07), 656.3cm-1(1.0) | 6.55 6.55 6.55
31 31 31
O 0.894 0.894 0.894
O 0.106 0.106 0.106
Ca 0.500 0.500 0.500
Hg -0.000 1.000 -0.000 |
Below is a description of a material. | The chemical formula is: TbF3.
The Raman spectrum shows main peaks at: 164.6cm-1(0.05), 207.5cm-1(0.28), 241.0cm-1(0.32), 260.1cm-1(0.25), 341.2cm-1(0.86), 369.8cm-1(0.54), 393.7cm-1(0.56), 436.7cm-1(1.0), 508.3cm-1(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-11347 | 164.6cm-1(0.05), 207.5cm-1(0.28), 241.0cm-1(0.32), 260.1cm-1(0.25), 341.2cm-1(0.86), 369.8cm-1(0.54), 393.7cm-1(0.56), 436.7cm-1(1.0), 508.3cm-1(0.16) | 6.41 6.85 4.33
90 90 90
F 0.665 0.437 0.885
F 0.835 0.563 0.385
F 0.165 0.063 0.615
F 0.335 0.937 0.115
F 0.021 0.250 0.082
F 0.479 0.750 0.582
F 0.521 0.250 0.418
F 0.979 0.750 0.918
F 0.665 0.063 0.885
F 0.835 0.937 0.385
F 0.165 0.437 0.615
F 0.335 0.563 0.115
Tb 0.130 0.750 0.434
Tb 0.370 0.250 0.934
Tb 0.630 0.750... |
Below is a description of a material. | The chemical formula is: Ca3CdO4.
The Raman spectrum shows main peaks at: 274.4cm-1(0.03), 322.1cm-1(0.04), 465.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-755287 | 274.4cm-1(0.03), 322.1cm-1(0.04), 465.3cm-1(1.0) | 5.80 5.80 3.37
90 90 109
Ca 0.500 0.500 0.000
Ca 0.000 0.500 0.500
Ca 0.500 0.000 0.500
Cd 0.000 0.000 0.000
O 0.254 0.746 0.000
O 0.746 0.746 0.500
O 0.254 0.254 0.500
O 0.746 0.254 0.000 |
Below is a description of a material. | The chemical formula is: KHS.
The Raman spectrum shows main peaks at: 150.3cm-1(0.03), 393.7cm-1(1.0), 408.0cm-1(0.99).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-634676 | 150.3cm-1(0.03), 393.7cm-1(1.0), 408.0cm-1(0.99) | 4.31 4.88 6.53
90 101 90
K 0.235 0.250 0.764
K 0.765 0.750 0.236
H 0.537 0.250 0.403
H 0.463 0.750 0.597
S 0.259 0.250 0.261
S 0.741 0.750 0.739 |
Below is a description of a material. | The chemical formula is: Sr3CdPtO6.
The Raman spectrum shows main peaks at: 322.1cm-1(0.06), 346.0cm-1(0.13), 417.6cm-1(0.4), 570.4cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-10392 | 322.1cm-1(0.06), 346.0cm-1(0.13), 417.6cm-1(0.4), 570.4cm-1(1.0) | 6.76 6.76 6.76
90 90 90
O 0.552 0.416 0.216
O 0.216 0.552 0.416
O 0.416 0.216 0.552
O 0.948 0.284 0.084
O 0.084 0.948 0.284
O 0.284 0.084 0.948
O 0.448 0.584 0.784
O 0.784 0.448 0.584
O 0.584 0.784 0.448
O 0.052 0.716 0.916
O 0.716 0.916 0.052
O 0.916 0.052 0.716
Sr 0.113 0.387 0.750
Sr 0.387 0.750 0.113
Sr 0.750 0.113... |
Below is a description of a material. | The chemical formula is: Tb2BaPdO5.
The Raman spectrum shows main peaks at: 169.3cm-1(0.07), 379.4cm-1(0.03), 622.9cm-1(0.19), 699.2cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-9760 | 169.3cm-1(0.07), 379.4cm-1(0.03), 622.9cm-1(0.19), 699.2cm-1(1.0) | 6.51 6.51 5.83
90 90 90
O 0.500 0.500 0.500
O 0.000 0.000 0.500
O 0.640 0.140 0.258
O 0.360 0.860 0.258
O 0.140 0.360 0.258
O 0.860 0.640 0.258
O 0.640 0.140 0.742
O 0.860 0.640 0.742
O 0.360 0.860 0.742
O 0.140 0.360 0.742
Pd 0.500 0.000 0.000
Pd 0.000 0.500 0.000
Ba 0.500 0.500 0.000
Ba 0.000 0.000 0.000
Tb 0.173 0.6... |
Below is a description of a material. | The chemical formula is: Na2TiGeO5.
The Raman spectrum shows main peaks at: 188.4cm-1(0.03), 374.6cm-1(0.08), 446.2cm-1(0.04), 494.0cm-1(0.12), 656.3cm-1(0.41), 699.2cm-1(0.07), 799.5cm-1(0.57), 847.2cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-6228 | 188.4cm-1(0.03), 374.6cm-1(0.08), 446.2cm-1(0.04), 494.0cm-1(0.12), 656.3cm-1(0.41), 699.2cm-1(0.07), 799.5cm-1(0.57), 847.2cm-1(1.0) | 6.65 6.65 5.17
90 90 90
O 0.000 0.217 0.695
O 0.000 0.783 0.695
O 0.717 0.500 0.695
O 0.283 0.500 0.695
O 0.217 0.000 0.305
O 0.500 0.717 0.305
O 0.500 0.283 0.305
O 0.783 0.000 0.305
O 0.500 0.000 0.759
O 0.000 0.500 0.241
Na 0.250 0.750 0.000
Na 0.750 0.750 0.000
Na 0.750 0.250 0.000
Na 0.250 0.250 0.000
Ti 0.000 0.5... |
Below is a description of a material. | The chemical formula is: Ag2Hg7P8I6.
The Raman spectrum shows main peaks at: 73.9cm-1(0.21), 198.0cm-1(1.0), 331.7cm-1(0.07), 374.6cm-1(0.25), 408.0cm-1(0.18), 431.9cm-1(0.35), 479.6cm-1(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-672339 | 73.9cm-1(0.21), 198.0cm-1(1.0), 331.7cm-1(0.07), 374.6cm-1(0.25), 408.0cm-1(0.18), 431.9cm-1(0.35), 479.6cm-1(0.11) | 8.52 8.52 8.36
99 99 80
Ag 0.000 0.500 0.500
Ag 0.500 0.000 0.500
Hg 0.270 0.637 0.233
Hg 0.272 0.272 0.865
Hg 0.730 0.363 0.767
Hg 0.728 0.728 0.135
Hg 0.363 0.730 0.767
Hg 0.000 0.000 0.000
Hg 0.637 0.270 0.233
P 0.079 0.760 0.422
P 0.563 0.563 0.934
P 0.437 0.437 0.066
P 0.916 0.916 0.258
P 0.240 0.921 0.578
P 0.760... |
Below is a description of a material. | The chemical formula is: CsZr2P3O12.
The Raman spectrum shows main peaks at: 126.4cm-1(0.1), 159.8cm-1(0.14), 202.8cm-1(1.0), 236.2cm-1(0.67), 255.3cm-1(0.37).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-560091 | 126.4cm-1(0.1), 159.8cm-1(0.14), 202.8cm-1(1.0), 236.2cm-1(0.67), 255.3cm-1(0.37) | 9.70 9.70 9.70
52 52 52
Cs 0.000 0.000 0.000
Cs 0.500 0.500 0.500
Zr 0.152 0.152 0.152
Zr 0.652 0.652 0.652
Zr 0.348 0.348 0.348
Zr 0.848 0.848 0.848
P 0.250 0.968 0.532
P 0.532 0.250 0.968
P 0.968 0.532 0.250
P 0.468 0.750 0.032
P 0.750 0.032 0.468
P 0.032 0.468 0.750
O 0.424 0.575 0.193
O 0.576 0.425 0.807
O 0.646 0.... |
Below is a description of a material. | The chemical formula is: Ba2Li3NbN4.
The Raman spectrum shows main peaks at: 112.1cm-1(0.06), 174.1cm-1(0.06), 207.5cm-1(0.16), 260.1cm-1(0.12), 303.0cm-1(0.1), 336.4cm-1(0.45), 451.0cm-1(0.04), 527.4cm-1(0.08), 665.8cm-1(0.63), 751.8cm-1(0.2), 804.3cm-1(1.0).
Generate atomic structure description with lattice lengths,... | mp-567658 | 112.1cm-1(0.06), 174.1cm-1(0.06), 207.5cm-1(0.16), 260.1cm-1(0.12), 303.0cm-1(0.1), 336.4cm-1(0.45), 451.0cm-1(0.04), 527.4cm-1(0.08), 665.8cm-1(0.63), 751.8cm-1(0.2), 804.3cm-1(1.0) | 6.28 6.28 10.99
115 115 53
Ba 0.946 0.364 0.614
Ba 0.364 0.946 0.114
Ba 0.054 0.636 0.386
Ba 0.636 0.054 0.886
Li 0.474 0.869 0.537
Li 0.131 0.526 0.963
Li 0.623 0.377 0.750
Li 0.869 0.474 0.037
Li 0.377 0.623 0.250
Li 0.526 0.131 0.463
Nb 0.858 0.142 0.250
Nb 0.142 0.858 0.750
N 0.072 0.209 0.887
N 0.209 0.072 0.387
N... |
Below is a description of a material. | The chemical formula is: CdIn4I6.
The Raman spectrum shows main peaks at: 69.1cm-1(0.85), 88.2cm-1(0.54), 112.1cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-616218 | 69.1cm-1(0.85), 88.2cm-1(0.54), 112.1cm-1(1.0) | 8.79 8.79 9.63
90 90 90
Cd 0.000 0.000 0.000
Cd 0.500 0.500 0.500
In 0.860 0.640 0.750
In 0.860 0.640 0.250
In 0.640 0.140 0.750
In 0.640 0.140 0.250
In 0.140 0.360 0.250
In 0.140 0.360 0.750
In 0.360 0.860 0.250
In 0.360 0.860 0.750
I 0.848 0.310 0.000
I 0.152 0.690 0.000
I 0.690 0.848 0.000
I 0.000 0.000 0.296
I 0.19... |
Below is a description of a material. | The chemical formula is: SrTiGeO5.
The Raman spectrum shows main peaks at: 69.1cm-1(0.16), 88.2cm-1(0.27), 126.4cm-1(0.32), 174.1cm-1(0.4), 217.1cm-1(0.34), 236.2cm-1(0.56), 250.5cm-1(1.0), 298.2cm-1(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-559957 | 69.1cm-1(0.16), 88.2cm-1(0.27), 126.4cm-1(0.32), 174.1cm-1(0.4), 217.1cm-1(0.34), 236.2cm-1(0.56), 250.5cm-1(1.0), 298.2cm-1(0.1) | 6.79 9.06 7.23
90 113 90
Sr 0.248 0.078 0.754
Sr 0.248 0.422 0.254
Sr 0.752 0.922 0.246
Sr 0.752 0.578 0.746
Ti 0.250 0.752 0.509
Ti 0.250 0.748 0.009
Ti 0.750 0.252 0.991
Ti 0.750 0.248 0.491
Ge 0.251 0.436 0.752
Ge 0.749 0.564 0.248
Ge 0.749 0.936 0.748
Ge 0.251 0.064 0.252
O 0.056 0.183 0.083
O 0.847 0.456 0.100
O 0... |
Below is a description of a material. | The chemical formula is: YBi2ClO4.
The Raman spectrum shows main peaks at: 126.4cm-1(0.11), 298.2cm-1(0.13), 431.9cm-1(0.05), 465.3cm-1(0.07), 541.7cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-552604 | 126.4cm-1(0.11), 298.2cm-1(0.13), 431.9cm-1(0.05), 465.3cm-1(0.07), 541.7cm-1(1.0) | 3.85 3.85 8.83
90 90 90
Bi 0.500 0.500 0.282
Bi 0.500 0.500 0.718
O 0.000 0.500 0.155
O 0.500 0.000 0.845
O 0.500 0.000 0.155
O 0.000 0.500 0.845
Y 0.000 0.000 0.000
Cl 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: KNaSmNbO5.
The Raman spectrum shows main peaks at: 112.1cm-1(0.08), 198.0cm-1(0.05), 279.1cm-1(0.05), 350.8cm-1(0.26), 379.4cm-1(0.17), 460.6cm-1(0.45), 541.7cm-1(0.15), 603.8cm-1(0.05), 737.4cm-1(0.92), 789.9cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordin... | mp-556438 | 112.1cm-1(0.08), 198.0cm-1(0.05), 279.1cm-1(0.05), 350.8cm-1(0.26), 379.4cm-1(0.17), 460.6cm-1(0.45), 541.7cm-1(0.15), 603.8cm-1(0.05), 737.4cm-1(0.92), 789.9cm-1(1.0) | 5.68 5.68 8.28
90 90 90
K 0.500 0.500 0.000
K 0.000 0.000 0.000
Na 0.000 0.500 0.242
Na 0.500 0.000 0.758
Sm 0.000 0.000 0.500
Sm 0.500 0.500 0.500
Nb 0.500 0.000 0.260
Nb 0.000 0.500 0.740
O 0.000 0.500 0.965
O 0.767 0.733 0.666
O 0.267 0.233 0.334
O 0.767 0.267 0.666
O 0.233 0.267 0.666
O 0.233 0.733 0.666
O 0.267 0.... |
Below is a description of a material. | The chemical formula is: La3CuSnSe7.
The Raman spectrum shows main peaks at: 121.6cm-1(0.14), 150.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-567753 | 121.6cm-1(0.14), 150.3cm-1(1.0) | 10.65 10.65 6.20
90 90 120
La 0.221 0.355 0.966
La 0.865 0.221 0.466
La 0.779 0.645 0.466
La 0.645 0.865 0.966
La 0.355 0.135 0.466
La 0.135 0.779 0.966
Cu 0.000 0.000 0.493
Cu 0.000 0.000 0.993
Sn 0.333 0.667 0.385
Sn 0.667 0.333 0.885
Se 0.097 0.843 0.483
Se 0.903 0.157 0.983
Se 0.083 0.512 0.217
Se 0.254 0.097 0.983... |
Below is a description of a material. | The chemical formula is: CsHoS2.
The Raman spectrum shows main peaks at: 212.3cm-1(1.0), 269.6cm-1(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-505158 | 212.3cm-1(1.0), 269.6cm-1(0.27) | 8.26 8.26 8.26
28 28 28
Cs 0.000 0.000 0.000
Ho 0.500 0.500 0.500
S 0.228 0.228 0.228
S 0.772 0.772 0.772 |
Below is a description of a material. | The chemical formula is: K3GaTe3.
The Raman spectrum shows main peaks at: 78.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-541688 | 78.6cm-1(1.0) | 8.58 13.71 11.18
90 127 90
K 0.670 0.100 0.400
K 0.330 0.600 0.100
K 0.330 0.900 0.600
K 0.670 0.400 0.900
K 0.874 0.811 0.588
K 0.126 0.311 0.912
K 0.126 0.189 0.412
K 0.874 0.689 0.088
K 0.640 0.389 0.475
K 0.360 0.889 0.025
K 0.360 0.611 0.525
K 0.640 0.111 0.975
Ga 0.935 0.066 0.834
Ga 0.065 0.566 0.666
Ga 0.065 0.... |
Below is a description of a material. | The chemical formula is: SbO2F.
The Raman spectrum shows main peaks at: 202.8cm-1(0.13), 283.9cm-1(1.0), 360.3cm-1(1.0), 455.8cm-1(0.05), 613.3cm-1(0.05), 823.4cm-1(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-752753 | 202.8cm-1(0.13), 283.9cm-1(1.0), 360.3cm-1(1.0), 455.8cm-1(0.05), 613.3cm-1(0.05), 823.4cm-1(0.21) | 5.19 5.19 5.27
116 116 56
Sb 0.500 0.000 0.000
Sb 1.000 0.500 0.500
O 0.259 0.109 0.256
O 0.891 0.741 0.244
O 0.109 0.259 0.756
O 0.741 0.891 0.744
F 0.388 0.612 0.750
F 0.612 0.388 0.250 |
Below is a description of a material. | The chemical formula is: KDyS2.
The Raman spectrum shows main peaks at: 217.1cm-1(1.0), 269.6cm-1(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-15785 | 217.1cm-1(1.0), 269.6cm-1(0.3) | 7.64 7.64 7.64
30 30 30
S 0.734 0.734 0.734
S 0.266 0.266 0.266
K 0.500 0.500 0.500
Dy 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Tb3KF10.
The Raman spectrum shows main peaks at: 54.8cm-1(0.06), 97.7cm-1(0.14), 145.5cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-17838 | 54.8cm-1(0.06), 97.7cm-1(0.14), 145.5cm-1(1.0) | 8.17 8.17 8.17
60 60 60
F 0.665 0.112 0.112
F 0.888 0.888 0.335
F 0.888 0.335 0.888
F 0.888 0.888 0.888
F 0.112 0.665 0.112
F 0.112 0.112 0.112
F 0.112 0.112 0.665
F 0.335 0.888 0.888
F 0.168 0.500 0.500
F 0.168 0.500 0.832
F 0.500 0.168 0.500
F 0.500 0.832 0.168
F 0.500 0.168 0.832
F 0.168 0.832 0.500
F 0.500 0.500 0.... |
Below is a description of a material. | The chemical formula is: Si5P6O25.
The Raman spectrum shows main peaks at: 126.4cm-1(0.08), 188.4cm-1(0.05), 245.7cm-1(0.49), 264.8cm-1(0.18), 303.0cm-1(0.55), 341.2cm-1(0.16), 393.7cm-1(0.61), 436.7cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-3273 | 126.4cm-1(0.08), 188.4cm-1(0.05), 245.7cm-1(0.49), 264.8cm-1(0.18), 303.0cm-1(0.55), 341.2cm-1(0.16), 393.7cm-1(0.61), 436.7cm-1(1.0) | 9.28 9.28 9.28
50 50 50
O 0.428 0.096 0.142
O 0.096 0.142 0.428
O 0.142 0.428 0.096
O 0.572 0.904 0.858
O 0.904 0.858 0.572
O 0.858 0.572 0.904
O 0.572 0.791 0.408
O 0.791 0.408 0.572
O 0.408 0.572 0.791
O 0.428 0.209 0.592
O 0.209 0.592 0.428
O 0.500 0.500 0.500
O 0.925 0.267 0.221
O 0.221 0.925 0.267
O 0.267 0.221 0.... |
Below is a description of a material. | The chemical formula is: IrBr3.
The Raman spectrum shows main peaks at: 78.6cm-1(0.05), 112.1cm-1(0.12), 135.9cm-1(0.14), 188.4cm-1(0.45), 212.3cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-27397 | 78.6cm-1(0.05), 112.1cm-1(0.12), 135.9cm-1(0.14), 188.4cm-1(0.45), 212.3cm-1(1.0) | 6.36 6.36 6.40
98 98 120
Br 0.432 0.081 0.775
Br 0.919 0.568 0.225
Br 0.217 0.217 0.225
Br 0.783 0.783 0.775
Br 0.081 0.432 0.775
Br 0.568 0.919 0.225
Ir 0.167 0.833 0.000
Ir 0.833 0.167 0.000 |
Below is a description of a material. | The chemical formula is: TlZnAsO4.
The Raman spectrum shows main peaks at: 226.6cm-1(0.08), 260.1cm-1(0.04), 355.5cm-1(0.17), 384.2cm-1(0.07), 422.4cm-1(0.09), 479.6cm-1(0.07), 756.5cm-1(0.95), 785.2cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-18578 | 226.6cm-1(0.08), 260.1cm-1(0.04), 355.5cm-1(0.17), 384.2cm-1(0.07), 422.4cm-1(0.09), 479.6cm-1(0.07), 756.5cm-1(0.95), 785.2cm-1(1.0) | 8.90 5.63 8.92
90 91 90
O 0.670 0.092 0.249
O 0.330 0.592 0.751
O 0.224 0.706 0.431
O 0.776 0.206 0.569
O 0.211 0.753 0.020
O 0.789 0.253 0.980
O 0.323 0.106 0.286
O 0.677 0.606 0.714
O 0.799 0.656 0.436
O 0.201 0.156 0.564
O 0.211 0.276 0.961
O 0.789 0.776 0.039
O 0.982 0.535 0.687
O 0.018 0.035 0.313
O 0.521 0.001 0.... |
Below is a description of a material. | The chemical formula is: SiO2.
The Raman spectrum shows main peaks at: 107.3cm-1(0.03), 212.3cm-1(0.48), 388.9cm-1(1.0), 761.3cm-1(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-6945 | 107.3cm-1(0.03), 212.3cm-1(0.48), 388.9cm-1(1.0), 761.3cm-1(0.17) | 5.05 5.05 7.04
90 90 90
O 0.901 0.760 0.324
O 0.099 0.240 0.824
O 0.760 0.901 0.676
O 0.260 0.599 0.074
O 0.240 0.099 0.176
O 0.401 0.740 0.426
O 0.599 0.260 0.926
O 0.740 0.401 0.574
Si 0.703 0.703 0.500
Si 0.797 0.203 0.750
Si 0.203 0.797 0.250
Si 0.297 0.297 0.000 |
Below is a description of a material. | The chemical formula is: ZnS.
The Raman spectrum shows main peaks at: 64.3cm-1(0.19), 169.3cm-1(0.06), 279.1cm-1(1.0), 336.4cm-1(0.39).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-555763 | 64.3cm-1(0.19), 169.3cm-1(0.06), 279.1cm-1(1.0), 336.4cm-1(0.39) | 9.55 9.55 9.55
22 22 22
Zn 0.000 0.000 0.000
Zn 0.778 0.778 0.778
Zn 0.555 0.555 0.555
S 0.917 0.917 0.917
S 0.472 0.472 0.472
S 0.695 0.695 0.695 |
Below is a description of a material. | The chemical formula is: ThNCl.
The Raman spectrum shows main peaks at: 178.9cm-1(0.25), 212.3cm-1(0.09), 398.5cm-1(1.0), 551.3cm-1(0.74).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-28065 | 178.9cm-1(0.25), 212.3cm-1(0.09), 398.5cm-1(1.0), 551.3cm-1(0.74) | 4.05 4.05 6.88
90 90 90
N 0.500 0.500 0.000
N 0.000 0.000 0.000
Cl 0.000 0.500 0.622
Cl 0.500 0.000 0.378
Th 0.500 0.000 0.832
Th 0.000 0.500 0.168 |
Below is a description of a material. | The chemical formula is: BaReH9.
The Raman spectrum shows main peaks at: 326.9cm-1(0.11), 689.7cm-1(0.31), 852.0cm-1(0.19), 880.7cm-1(0.78), 995.2cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-28911 | 326.9cm-1(0.11), 689.7cm-1(0.31), 852.0cm-1(0.19), 880.7cm-1(0.78), 995.2cm-1(1.0) | 5.07 5.07 9.49
90 90 120
H 0.472 0.944 0.624
H 0.472 0.528 0.624
H 0.056 0.528 0.624
H 0.944 0.472 0.124
H 0.143 0.857 0.750
H 0.857 0.714 0.250
H 0.286 0.143 0.250
H 0.714 0.857 0.750
H 0.143 0.286 0.750
H 0.857 0.143 0.250
H 0.472 0.528 0.876
H 0.528 0.056 0.376
H 0.944 0.472 0.376
H 0.056 0.528 0.876
H 0.472 0.944 0... |
Below is a description of a material. | The chemical formula is: TlBiS2.
The Raman spectrum shows main peaks at: 241.0cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-554310 | 241.0cm-1(1.0) | 7.60 7.60 7.60
31 31 31
Tl 0.500 0.500 0.500
Bi 0.000 0.000 -0.000
S 0.739 0.739 0.739
S 0.261 0.261 0.261 |
Below is a description of a material. | The chemical formula is: KNaGeO3.
The Raman spectrum shows main peaks at: 207.5cm-1(0.03), 260.1cm-1(0.03), 331.7cm-1(0.05), 441.5cm-1(0.76), 651.5cm-1(0.12), 742.2cm-1(0.75), 794.7cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-558085 | 207.5cm-1(0.03), 260.1cm-1(0.03), 331.7cm-1(0.05), 441.5cm-1(0.76), 651.5cm-1(0.12), 742.2cm-1(0.75), 794.7cm-1(1.0) | 6.93 10.70 4.77
90 90 90
K 0.384 0.736 0.523
K 0.884 0.764 0.523
K 0.116 0.236 0.023
K 0.616 0.264 0.023
Na 0.378 0.418 0.539
Na 0.122 0.918 0.039
Na 0.878 0.082 0.539
Na 0.622 0.582 0.039
Ge 0.870 0.450 0.502
Ge 0.130 0.550 0.002
Ge 0.630 0.950 0.002
Ge 0.370 0.050 0.502
O 0.416 0.031 0.125
O 0.663 0.538 0.558
O 0.366... |
Below is a description of a material. | The chemical formula is: Na3AgO2.
The Raman spectrum shows main peaks at: 107.3cm-1(0.08), 140.7cm-1(0.08), 198.0cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-3527 | 107.3cm-1(0.08), 140.7cm-1(0.08), 198.0cm-1(1.0) | 6.75 6.75 6.75
132 72 128
O 0.365 0.228 0.594
O 0.135 0.728 0.863
O 0.635 0.772 0.406
O 0.865 0.272 0.137
Na 0.011 0.250 0.761
Na 0.250 0.750 0.500
Na 0.511 0.750 0.761
Na 0.989 0.750 0.239
Na 0.750 0.250 0.500
Na 0.489 0.250 0.239
Ag 0.500 0.500 0.000
Ag 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Sm3SiCuSe7.
The Raman spectrum shows main peaks at: 97.7cm-1(0.06), 131.2cm-1(0.13), 174.1cm-1(0.1), 188.4cm-1(0.13), 217.1cm-1(1.0), 398.5cm-1(0.03), 436.7cm-1(0.04).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-570045 | 97.7cm-1(0.06), 131.2cm-1(0.13), 174.1cm-1(0.1), 188.4cm-1(0.13), 217.1cm-1(1.0), 398.5cm-1(0.03), 436.7cm-1(0.04) | 10.36 10.36 5.94
90 90 120
Sm 0.644 0.871 0.257
Sm 0.227 0.356 0.257
Sm 0.356 0.129 0.757
Sm 0.871 0.227 0.757
Sm 0.129 0.773 0.257
Sm 0.773 0.644 0.757
Si 0.667 0.333 0.170
Si 0.333 0.667 0.670
Cu 0.000 0.000 0.284
Cu 0.000 0.000 0.784
Se 0.899 0.480 0.018
Se 0.667 0.333 0.550
Se 0.906 0.165 0.272
Se 0.835 0.741 0.272... |
Below is a description of a material. | The chemical formula is: BaGeO3.
The Raman spectrum shows main peaks at: 264.8cm-1(0.06), 326.9cm-1(0.11), 460.6cm-1(0.45), 661.1cm-1(0.08), 756.5cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-13863 | 264.8cm-1(0.06), 326.9cm-1(0.11), 460.6cm-1(0.45), 661.1cm-1(0.08), 756.5cm-1(1.0) | 4.59 5.73 12.90
90 90 90
O 0.763 0.106 0.913
O 0.263 0.394 0.087
O 0.237 0.606 0.587
O 0.737 0.894 0.413
O 0.755 0.617 0.823
O 0.255 0.883 0.177
O 0.245 0.117 0.677
O 0.745 0.383 0.323
O 0.286 0.214 0.448
O 0.786 0.286 0.552
O 0.714 0.714 0.052
O 0.214 0.786 0.948
Ge 0.823 0.809 0.924
Ge 0.323 0.691 0.076
Ge 0.177 0.30... |
Below is a description of a material. | The chemical formula is: SrB2S4.
The Raman spectrum shows main peaks at: 59.5cm-1(0.28), 145.5cm-1(0.2), 217.1cm-1(0.25), 255.3cm-1(0.53), 274.4cm-1(0.16), 317.3cm-1(0.72), 379.4cm-1(0.19), 427.1cm-1(0.73), 474.9cm-1(0.13), 866.3cm-1(0.26), 923.6cm-1(0.65), 942.7cm-1(1.0).
Generate atomic structure description with lat... | mp-11012 | 59.5cm-1(0.28), 145.5cm-1(0.2), 217.1cm-1(0.25), 255.3cm-1(0.53), 274.4cm-1(0.16), 317.3cm-1(0.72), 379.4cm-1(0.19), 427.1cm-1(0.73), 474.9cm-1(0.13), 866.3cm-1(0.26), 923.6cm-1(0.65), 942.7cm-1(1.0) | 8.70 8.70 8.70
59 59 59
B 0.236 0.637 0.385
B 0.385 0.236 0.637
B 0.637 0.385 0.236
B 0.363 0.615 0.764
B 0.764 0.363 0.615
B 0.615 0.764 0.363
S 0.954 0.140 0.626
S 0.374 0.046 0.860
S 0.860 0.374 0.046
S 0.549 0.388 0.818
S 0.388 0.818 0.549
S 0.818 0.549 0.388
S 0.451 0.612 0.182
S 0.612 0.182 0.451
S 0.182 0.451 0.... |
Below is a description of a material. | The chemical formula is: BeSO4.
The Raman spectrum shows main peaks at: 169.3cm-1(0.05), 341.2cm-1(1.0), 427.1cm-1(0.46), 484.4cm-1(0.28), 532.2cm-1(0.39), 551.3cm-1(0.66), 737.4cm-1(0.12), 766.1cm-1(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-5046 | 169.3cm-1(0.05), 341.2cm-1(1.0), 427.1cm-1(0.46), 484.4cm-1(0.28), 532.2cm-1(0.39), 551.3cm-1(0.66), 737.4cm-1(0.12), 766.1cm-1(0.13) | 4.72 4.72 4.72
122 122 85
Be 0.500 0.500 0.000
S 0.250 0.750 0.500
O 0.503 0.636 0.399
O 0.364 0.763 0.867
O 0.896 0.497 0.133
O 0.237 0.104 0.601 |
Below is a description of a material. | The chemical formula is: Ca7H12Cl2.
The Raman spectrum shows main peaks at: 236.2cm-1(0.03), 637.2cm-1(0.12), 747.0cm-1(1.0), 770.9cm-1(0.15), 842.5cm-1(0.11), 875.9cm-1(0.07), 918.8cm-1(0.24), 937.9cm-1(0.23), 952.3cm-1(0.2), 995.2cm-1(0.31).
Generate atomic structure description with lattice lengths, angles, coordina... | mp-984055 | 236.2cm-1(0.03), 637.2cm-1(0.12), 747.0cm-1(1.0), 770.9cm-1(0.15), 842.5cm-1(0.11), 875.9cm-1(0.07), 918.8cm-1(0.24), 937.9cm-1(0.23), 952.3cm-1(0.2), 995.2cm-1(0.31) | 9.14 9.14 3.61
90 90 120
Ca 0.667 0.333 0.000
Ca 0.078 0.440 0.000
Ca 0.560 0.638 0.000
Ca 0.362 0.922 0.000
Ca 0.782 0.051 0.500
Ca 0.269 0.218 0.500
Ca 0.949 0.731 0.500
H 0.391 0.176 0.000
H 0.824 0.214 0.000
H 0.302 0.392 0.000
H 0.786 0.609 0.000
H 0.090 0.698 0.000
H 0.608 0.910 0.000
H 0.562 0.118 0.500
H 0.057 ... |
Below is a description of a material. | The chemical formula is: Ba3Te2O9.
The Raman spectrum shows main peaks at: 102.5cm-1(0.16), 126.4cm-1(0.35), 159.8cm-1(0.09), 198.0cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-17009 | 102.5cm-1(0.16), 126.4cm-1(0.35), 159.8cm-1(0.09), 198.0cm-1(1.0) | 5.86 5.86 14.35
90 90 120
O 0.669 0.835 0.409
O 0.165 0.835 0.409
O 0.165 0.331 0.409
O 0.835 0.669 0.909
O 0.835 0.165 0.591
O 0.331 0.165 0.909
O 0.835 0.165 0.909
O 0.669 0.835 0.091
O 0.165 0.331 0.091
O 0.835 0.669 0.591
O 0.856 0.144 0.250
O 0.712 0.856 0.750
O 0.144 0.288 0.750
O 0.856 0.712 0.250
O 0.288 0.144 ... |
Below is a description of a material. | The chemical formula is: PrCl3O12.
The Raman spectrum shows main peaks at: 164.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-29887 | 164.6cm-1(1.0) | 9.37 9.37 5.85
90 90 120
Pr 0.667 0.333 0.250
Pr 0.333 0.667 0.750
Cl 0.293 0.386 0.250
Cl 0.907 0.293 0.750
Cl 0.386 0.093 0.750
Cl 0.614 0.907 0.250
Cl 0.093 0.707 0.250
Cl 0.707 0.614 0.750
O 0.470 0.443 0.250
O 0.027 0.470 0.750
O 0.443 0.973 0.750
O 0.557 0.027 0.250
O 0.973 0.530 0.250
O 0.530 0.557 0.750
O 0.802... |
Below is a description of a material. | The chemical formula is: BAsO4.
The Raman spectrum shows main peaks at: 207.5cm-1(0.02), 350.8cm-1(0.03), 470.1cm-1(0.63), 761.3cm-1(0.08), 794.7cm-1(0.39), 942.7cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-3277 | 207.5cm-1(0.02), 350.8cm-1(0.03), 470.1cm-1(0.63), 761.3cm-1(0.08), 794.7cm-1(0.39), 942.7cm-1(1.0) | 4.66 4.66 4.66
122 122 86
B 0.250 0.750 0.500
O 0.290 0.408 0.433
O 0.592 0.025 0.882
O 0.975 0.857 0.567
O 0.143 0.710 0.118
As 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SrCN2.
The Raman spectrum shows main peaks at: 193.2cm-1(0.11), 236.2cm-1(1.0), 255.3cm-1(0.91), 656.3cm-1(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-9167 | 193.2cm-1(0.11), 236.2cm-1(1.0), 255.3cm-1(0.91), 656.3cm-1(0.05) | 12.34 3.94 5.40
90 90 90
C 0.623 0.750 0.885
C 0.877 0.250 0.385
C 0.123 0.750 0.615
C 0.377 0.250 0.115
N 0.423 0.250 0.318
N 0.923 0.250 0.182
N 0.577 0.750 0.682
N 0.077 0.750 0.818
N 0.328 0.250 0.915
N 0.672 0.750 0.085
N 0.172 0.750 0.415
N 0.828 0.250 0.585
Sr 0.631 0.250 0.387
Sr 0.369 0.750 0.613
Sr 0.869 0.75... |
Below is a description of a material. | The chemical formula is: Zn2Hg2OF6.
The Raman spectrum shows main peaks at: 178.9cm-1(1.0), 198.0cm-1(0.51), 326.9cm-1(0.72), 355.5cm-1(0.1), 489.2cm-1(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-17972 | 178.9cm-1(1.0), 198.0cm-1(0.51), 326.9cm-1(0.72), 355.5cm-1(0.1), 489.2cm-1(0.19) | 7.38 7.38 7.38
60 60 60
O 0.500 0.500 0.500
O 0.750 0.750 0.750
F 0.799 0.201 0.201
F 0.049 0.451 0.451
F 0.799 0.799 0.201
F 0.799 0.201 0.799
F 0.201 0.799 0.201
F 0.201 0.201 0.799
F 0.201 0.799 0.799
F 0.049 0.451 0.049
F 0.451 0.049 0.451
F 0.451 0.049 0.049
F 0.049 0.049 0.451
F 0.451 0.451 0.049
Zn 0.125 0.625 0... |
Below is a description of a material. | The chemical formula is: BaBeSiO4.
The Raman spectrum shows main peaks at: 126.4cm-1(0.06), 150.3cm-1(0.07), 283.9cm-1(0.15), 379.4cm-1(0.24), 393.7cm-1(0.23), 470.1cm-1(0.05), 489.2cm-1(0.08), 727.9cm-1(0.21), 923.6cm-1(0.49), 933.2cm-1(0.41), 957.0cm-1(1.0).
Generate atomic structure description with lattice lengths,... | mp-550751 | 126.4cm-1(0.06), 150.3cm-1(0.07), 283.9cm-1(0.15), 379.4cm-1(0.24), 393.7cm-1(0.23), 470.1cm-1(0.05), 489.2cm-1(0.08), 727.9cm-1(0.21), 923.6cm-1(0.49), 933.2cm-1(0.41), 957.0cm-1(1.0) | 5.12 5.12 5.02
118 118 61
O 0.879 0.376 0.552
O 0.322 0.322 0.112
O 0.376 0.879 0.552
O 0.436 0.436 0.733
Be 0.253 0.253 0.737
Si 0.501 0.501 0.486
Ba 0.980 0.980 0.967 |
Below is a description of a material. | The chemical formula is: PbI2.
The Raman spectrum shows main peaks at: 93.0cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-567503 | 93.0cm-1(1.0) | 4.53 4.53 14.03
90 90 120
Pb 0.667 0.333 0.500
Pb 0.333 0.667 1.000
I 0.667 0.333 0.867
I 0.000 0.000 0.133
I 0.000 0.000 0.633
I 0.333 0.667 0.367 |
Below is a description of a material. | The chemical formula is: CsXeF7.
The Raman spectrum shows main peaks at: 88.2cm-1(0.03), 241.0cm-1(0.06), 283.9cm-1(0.13), 408.0cm-1(0.36), 451.0cm-1(0.4), 503.5cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-29513 | 88.2cm-1(0.03), 241.0cm-1(0.06), 283.9cm-1(0.13), 408.0cm-1(0.36), 451.0cm-1(0.4), 503.5cm-1(1.0) | 8.60 8.60 8.60
90 90 90
F 0.107 0.696 0.121
F 0.607 0.804 0.879
F 0.893 0.196 0.379
F 0.804 0.879 0.607
F 0.379 0.893 0.196
F 0.879 0.607 0.804
F 0.696 0.121 0.107
F 0.121 0.107 0.696
F 0.173 0.349 0.414
F 0.414 0.173 0.349
F 0.349 0.414 0.173
F 0.151 0.586 0.673
F 0.914 0.327 0.651
F 0.651 0.914 0.327
F 0.086 0.827 0.... |
Below is a description of a material. | The chemical formula is: ErCoC6N6.
The Raman spectrum shows main peaks at: 198.0cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-6185 | 198.0cm-1(1.0) | 7.33 7.33 12.87
90 90 120
C 0.118 0.882 0.417
C 0.764 0.882 0.417
C 0.118 0.236 0.417
C 0.882 0.764 0.917
C 0.764 0.882 0.083
C 0.882 0.764 0.583
C 0.882 0.118 0.583
C 0.118 0.882 0.083
C 0.118 0.236 0.083
C 0.882 0.118 0.917
C 0.236 0.118 0.917
C 0.236 0.118 0.583
N 0.808 0.616 0.863
N 0.192 0.384 0.363
N 0.616 0.808 ... |
Below is a description of a material. | The chemical formula is: CsSn2Br5.
The Raman spectrum shows main peaks at: 78.6cm-1(0.58), 135.9cm-1(1.0), 164.6cm-1(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-23467 | 78.6cm-1(0.58), 135.9cm-1(1.0), 164.6cm-1(0.27) | 9.68 9.68 9.68
129 129 74
Br 0.969 0.782 0.500
Br 0.718 0.531 0.500
Br 0.031 0.218 0.500
Br 0.218 0.718 0.187
Br 0.531 0.031 0.813
Br 0.782 0.282 0.813
Br 0.500 0.500 1.000
Br 0.000 0.000 0.000
Br 0.282 0.469 0.500
Br 0.469 0.969 0.187
Sn 0.670 0.830 0.500
Sn 0.830 0.330 0.160
Sn 0.170 0.670 0.840
Sn 0.330 0.170 0.500
... |
Below is a description of a material. | The chemical formula is: ZrFeCl6.
The Raman spectrum shows main peaks at: 164.6cm-1(0.14), 231.4cm-1(0.18), 279.1cm-1(0.24), 307.8cm-1(1.0), 317.3cm-1(0.96).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-28208 | 164.6cm-1(0.14), 231.4cm-1(0.18), 279.1cm-1(0.24), 307.8cm-1(1.0), 317.3cm-1(0.96) | 5.84 5.84 12.46
90 90 120
Cl 0.995 0.308 0.862
Cl 0.313 0.005 0.862
Cl 0.692 0.687 0.862
Cl 0.692 0.005 0.638
Cl 0.687 0.692 0.362
Cl 0.005 0.313 0.362
Cl 0.308 0.995 0.362
Cl 0.308 0.313 0.138
Cl 0.687 0.995 0.138
Cl 0.005 0.692 0.138
Cl 0.313 0.308 0.638
Cl 0.995 0.687 0.638
Fe 0.000 0.000 0.750
Fe 0.000 0.000 0.250
... |
Below is a description of a material. | The chemical formula is: KSbP2O8.
The Raman spectrum shows main peaks at: 88.2cm-1(0.54), 135.9cm-1(0.05), 264.8cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-554155 | 88.2cm-1(0.54), 135.9cm-1(0.05), 264.8cm-1(1.0) | 9.02 9.02 9.02
30 30 30
K 0.500 0.500 0.500
Sb 0.000 0.000 0.000
P 0.735 0.735 0.735
P 0.265 0.265 0.265
O 0.793 0.793 0.793
O 0.396 0.738 0.004
O 0.207 0.207 0.207
O 0.004 0.396 0.738
O 0.996 0.604 0.262
O 0.738 0.004 0.396
O 0.262 0.996 0.604
O 0.604 0.262 0.996 |
Below is a description of a material. | The chemical formula is: NaPPdS4.
The Raman spectrum shows main peaks at: 198.0cm-1(0.03), 298.2cm-1(0.4), 336.4cm-1(1.0), 403.3cm-1(0.23), 575.1cm-1(0.02).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-559446 | 198.0cm-1(0.03), 298.2cm-1(0.4), 336.4cm-1(1.0), 403.3cm-1(0.23), 575.1cm-1(0.02) | 7.98 7.98 7.98
126 126 79
Na 0.250 0.250 -0.000
Na 0.750 0.750 -0.000
P 0.750 0.250 0.500
P 0.250 0.750 0.500
Pd 0.500 0.000 0.500
Pd 0.000 0.500 0.500
S 0.293 0.793 0.805
S 0.012 0.512 0.805
S 0.793 0.988 0.500
S 0.488 0.293 0.500
S 0.707 0.207 0.195
S 0.207 0.012 0.500
S 0.512 0.707 0.500
S 0.988 0.488 0.195 |
Below is a description of a material. | The chemical formula is: SeBr.
The Raman spectrum shows main peaks at: 78.6cm-1(0.21), 135.9cm-1(0.28), 164.6cm-1(1.0), 212.3cm-1(0.13), 241.0cm-1(0.49).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-570589 | 78.6cm-1(0.21), 135.9cm-1(0.28), 164.6cm-1(1.0), 212.3cm-1(0.13), 241.0cm-1(0.49) | 16.29 3.82 3.82
115 90 90
Se 0.452 0.035 0.323
Se 0.952 0.823 0.535
Se 0.048 0.535 0.823
Se 0.548 0.323 0.035
Br 0.164 1.000 0.017
Br 0.336 0.500 0.517
Br 0.836 0.017 1.000
Br 0.664 0.517 0.500 |
Below is a description of a material. | The chemical formula is: K3H5Pd.
The Raman spectrum shows main peaks at: 283.9cm-1(0.06), 312.6cm-1(0.17), 331.7cm-1(0.19), 727.9cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-642736 | 283.9cm-1(0.06), 312.6cm-1(0.17), 331.7cm-1(0.19), 727.9cm-1(1.0) | 7.24 7.24 5.71
90 90 90
K 0.500 0.500 0.000
K 0.000 0.000 0.000
K 0.684 0.184 0.500
K 0.316 0.816 0.500
K 0.816 0.684 0.500
K 0.184 0.316 0.500
H 0.500 0.500 0.500
H 0.000 0.000 0.500
H 0.115 0.615 0.799
H 0.885 0.385 0.799
H 0.385 0.115 0.799
H 0.615 0.885 0.799
H 0.885 0.385 0.201
H 0.115 0.615 0.201
H 0.615 0.885 0.... |
Below is a description of a material. | The chemical formula is: Sr2ZnGe2O7.
The Raman spectrum shows main peaks at: 236.2cm-1(0.07), 508.3cm-1(0.27), 742.2cm-1(1.0), 766.1cm-1(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-17392 | 236.2cm-1(0.07), 508.3cm-1(0.27), 742.2cm-1(1.0), 766.1cm-1(0.17) | 8.14 8.14 5.32
90 90 90
O 0.418 0.678 0.790
O 0.582 0.322 0.790
O 0.322 0.418 0.210
O 0.678 0.582 0.210
O 0.178 0.918 0.790
O 0.918 0.822 0.210
O 0.082 0.178 0.210
O 0.822 0.082 0.790
O 0.362 0.862 0.278
O 0.862 0.638 0.722
O 0.000 0.500 0.183
O 0.500 0.000 0.817
O 0.638 0.138 0.278
O 0.138 0.362 0.722
Zn 0.000 0.000 0... |
Below is a description of a material. | The chemical formula is: NaYO2.
The Raman spectrum shows main peaks at: 155.0cm-1(0.06), 207.5cm-1(0.1), 293.5cm-1(0.17), 322.1cm-1(0.27), 341.2cm-1(0.51), 365.1cm-1(1.0), 408.0cm-1(0.57), 451.0cm-1(0.71).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-30980 | 155.0cm-1(0.06), 207.5cm-1(0.1), 293.5cm-1(0.17), 322.1cm-1(0.27), 341.2cm-1(0.51), 365.1cm-1(1.0), 408.0cm-1(0.57), 451.0cm-1(0.71) | 7.35 7.35 5.91
104 104 126
O 0.358 0.231 0.793
O 0.769 0.642 0.707
O 0.642 0.769 0.207
O 0.231 0.358 0.293
O 0.083 0.459 0.792
O 0.459 0.083 0.292
O 0.917 0.541 0.208
O 0.541 0.917 0.708
Na 0.180 0.820 0.750
Na 0.944 0.056 0.750
Na 0.820 0.180 0.250
Na 0.056 0.944 0.250
Y 0.567 0.433 0.250
Y 0.433 0.567 0.750
Y 0.307 0... |
Below is a description of a material. | The chemical formula is: ZnI2O6.
The Raman spectrum shows main peaks at: 264.8cm-1(0.08), 326.9cm-1(0.05), 350.8cm-1(0.05), 393.7cm-1(0.07), 627.6cm-1(0.2), 670.6cm-1(0.37), 684.9cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-646925 | 264.8cm-1(0.08), 326.9cm-1(0.05), 350.8cm-1(0.05), 393.7cm-1(0.07), 627.6cm-1(0.2), 670.6cm-1(0.37), 684.9cm-1(1.0) | 10.78 5.01 10.87
90 119 90
Zn 0.262 0.723 0.508
Zn 0.762 0.723 0.008
Zn 0.738 0.223 0.492
Zn 0.238 0.223 0.992
I 0.084 0.279 0.652
I 0.415 0.796 0.316
I 0.416 0.779 0.848
I 0.916 0.779 0.348
I 0.584 0.279 0.152
I 0.085 0.296 0.184
I 0.915 0.796 0.816
I 0.585 0.296 0.684
O 0.583 0.946 0.882
O 0.771 0.988 0.672
O 0.103 0... |
Below is a description of a material. | The chemical formula is: BaPS3.
The Raman spectrum shows main peaks at: 97.7cm-1(0.03), 193.2cm-1(0.31), 245.7cm-1(0.16), 260.1cm-1(0.18), 374.6cm-1(1.0), 546.5cm-1(0.34).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-11006 | 97.7cm-1(0.03), 193.2cm-1(0.31), 245.7cm-1(0.16), 260.1cm-1(0.18), 374.6cm-1(1.0), 546.5cm-1(0.34) | 6.68 7.60 11.84
90 123 90
P 0.109 0.114 0.062
P 0.891 0.614 0.438
P 0.891 0.886 0.938
P 0.109 0.386 0.562
S 0.316 0.476 0.753
S 0.684 0.976 0.747
S 0.684 0.524 0.247
S 0.316 0.024 0.253
S 0.286 0.300 0.478
S 0.714 0.800 0.022
S 0.714 0.700 0.522
S 0.286 0.200 0.978
S 0.864 0.206 0.539
S 0.136 0.706 0.961
S 0.136 0.794 ... |
Below is a description of a material. | The chemical formula is: LiYSe2.
The Raman spectrum shows main peaks at: 131.2cm-1(0.28), 164.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-15794 | 131.2cm-1(0.28), 164.6cm-1(1.0) | 6.79 6.79 6.79
34 34 34
Li 0.500 0.500 0.500
Se 0.248 0.248 0.248
Se 0.752 0.752 0.752
Y 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LaBO3.
The Raman spectrum shows main peaks at: 121.6cm-1(0.04), 174.1cm-1(0.23), 217.1cm-1(0.14), 236.2cm-1(0.25), 293.5cm-1(0.29), 307.8cm-1(0.27), 565.6cm-1(0.22), 599.0cm-1(0.13), 923.6cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-8216 | 121.6cm-1(0.04), 174.1cm-1(0.23), 217.1cm-1(0.14), 236.2cm-1(0.25), 293.5cm-1(0.29), 307.8cm-1(0.27), 565.6cm-1(0.22), 599.0cm-1(0.13), 923.6cm-1(1.0) | 5.79 5.09 8.22
90 90 90
B 0.917 0.250 0.740
B 0.083 0.750 0.260
B 0.417 0.250 0.760
B 0.583 0.750 0.240
O 0.597 0.750 0.073
O 0.403 0.250 0.927
O 0.097 0.750 0.427
O 0.903 0.250 0.573
O 0.588 0.516 0.325
O 0.412 0.016 0.675
O 0.088 0.984 0.175
O 0.912 0.484 0.825
O 0.412 0.484 0.675
O 0.588 0.984 0.325
O 0.912 0.016 0.... |
Below is a description of a material. | The chemical formula is: Ga2TeO6.
The Raman spectrum shows main peaks at: 584.7cm-1(0.07), 661.1cm-1(0.28), 751.8cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-28931 | 584.7cm-1(0.07), 661.1cm-1(0.28), 751.8cm-1(1.0) | 4.57 4.57 9.03
90 90 90
O 0.807 0.807 0.836
O 0.193 0.193 0.836
O 0.807 0.807 0.164
O 0.307 0.693 0.336
O 0.693 0.307 0.336
O 0.693 0.307 0.664
O 0.302 0.698 0.000
O 0.802 0.802 0.500
O 0.198 0.198 0.500
O 0.698 0.302 0.000
O 0.193 0.193 0.164
O 0.307 0.693 0.664
Ga 0.000 0.000 0.335
Ga 0.500 0.500 0.835
Ga 0.500 0.500... |
Below is a description of a material. | The chemical formula is: CsPrCdTe3.
The Raman spectrum shows main peaks at: 88.2cm-1(0.31), 116.8cm-1(1.0), 140.7cm-1(0.74).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-12494 | 88.2cm-1(0.31), 116.8cm-1(1.0), 140.7cm-1(0.74) | 8.64 8.64 11.91
90 90 149
Cd 0.036 0.964 0.250
Cd 0.964 0.036 0.750
Te 0.872 0.128 0.553
Te 0.128 0.872 0.447
Te 0.128 0.872 0.053
Te 0.872 0.128 0.947
Te 0.431 0.569 0.250
Te 0.569 0.431 0.750
Cs 0.249 0.751 0.750
Cs 0.751 0.249 0.250
Pr 0.500 0.500 0.500
Pr 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: CdBr2.
The Raman spectrum shows main peaks at: 73.9cm-1(0.08), 140.7cm-1(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-568722 | 73.9cm-1(0.08), 140.7cm-1(1.0) | 12.92 12.92 12.92
17 17 17
Cd 0.000 0.000 0.000
Cd 0.500 0.500 0.500
Br 0.208 0.208 0.208
Br 0.792 0.792 0.792
Br 0.626 0.626 0.626
Br 0.374 0.374 0.374 |
Below is a description of a material. | The chemical formula is: LiGaSi2O6.
The Raman spectrum shows main peaks at: 183.7cm-1(0.05), 236.2cm-1(0.09), 322.1cm-1(1.0), 350.8cm-1(0.37), 393.7cm-1(0.18), 484.4cm-1(0.45), 527.4cm-1(0.63), 665.8cm-1(0.81), 766.1cm-1(0.11), 837.7cm-1(0.07), 928.4cm-1(0.24).
Generate atomic structure description with lattice lengths... | mp-6745 | 183.7cm-1(0.05), 236.2cm-1(0.09), 322.1cm-1(1.0), 350.8cm-1(0.37), 393.7cm-1(0.18), 484.4cm-1(0.45), 527.4cm-1(0.63), 665.8cm-1(0.81), 766.1cm-1(0.11), 837.7cm-1(0.07), 928.4cm-1(0.24) | 6.44 6.44 5.29
104 104 83
Li 0.742 0.258 0.750
Li 0.258 0.742 0.250
O 0.638 0.646 0.954
O 0.646 0.638 0.454
O 0.362 0.354 0.046
O 0.354 0.362 0.546
O 0.198 0.028 0.145
O 0.897 0.370 0.169
O 0.802 0.972 0.855
O 0.028 0.198 0.645
O 0.972 0.802 0.355
O 0.103 0.630 0.831
O 0.370 0.897 0.669
O 0.630 0.103 0.331
Si 0.206 0.3... |
Below is a description of a material. | The chemical formula is: CsNdS2.
The Raman spectrum shows main peaks at: 202.8cm-1(1.0), 255.3cm-1(0.33).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | mp-9081 | 202.8cm-1(1.0), 255.3cm-1(0.33) | 8.32 8.32 8.32
29 29 29
S 0.230 0.230 0.230
S 0.770 0.770 0.770
Cs 0.000 0.000 0.000
Nd 0.500 0.500 0.500 |
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