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Below is a description of a material.
The chemical formula is: BPO4. The space group number is: 82. The infrared (IR) spectrum shows main peaks at: 523 cm-1(0.17), 593 cm-1(0.27), 894 cm-1(0.94), 1025 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-20901
4.36 4.36 4.56 118 118 90 B 0.250 0.750 0.500 P 0.000 0.000 0.000 O 0.132 0.733 0.746 O 0.267 0.386 0.254 O 0.614 0.013 0.746 O 0.987 0.868 0.254
Below is a description of a material.
The chemical formula is: BaSiCl. The space group number is: 216. The infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 161 cm-1(0.19). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-66109
5.47 5.47 5.47 60 60 60 Ba 0.750 0.750 0.750 Si 0.500 0.500 0.500 Cl 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: Ca2MgSi2O7. The space group number is: 113. The infrared (IR) spectrum shows main peaks at: 121 cm-1(0.45), 181 cm-1(0.19), 261 cm-1(0.32), 312 cm-1(0.13), 382 cm-1(0.33), 442 cm-1(0.56), 613 cm-1(0.32), 814 cm-1(0.37), 894 cm-1(1.0), 935 cm-1(0.38), 965 cm-1(0.82). Generate atomic structure de...
JVASP-14248
7.87 7.87 5.02 90 90 90 Ca 0.168 0.332 0.495 Ca 0.332 0.832 0.505 Ca 0.668 0.168 0.505 Ca 0.832 0.668 0.495 Mg 0.000 0.000 0.000 Mg 0.500 0.500 0.000 Si 0.641 0.859 0.068 Si 0.141 0.641 0.932 Si 0.359 0.141 0.068 Si 0.859 0.359 0.932 O 0.500 0.000 0.187 O 0.000 0.500 0.813 O 0.642 0.858 0.746 O 0.858 0.358 0.254 O 0.08...
Below is a description of a material.
The chemical formula is: ZnCu2GeTe4. The space group number is: 121. The infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 191 cm-1(0.78), 211 cm-1(0.71). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-16859
6.09 6.09 7.42 114 114 90 Zn 0.000 0.000 0.000 Cu 0.250 0.750 0.500 Cu 0.750 0.250 0.500 Ge 0.500 0.500 0.000 Te 0.383 0.383 0.266 Te 0.117 0.617 0.734 Te 0.617 0.117 0.734 Te 0.883 0.883 0.266
Below is a description of a material.
The chemical formula is: AlAsO4. The space group number is: 152. The infrared (IR) spectrum shows main peaks at: 241 cm-1(0.08), 342 cm-1(0.13), 553 cm-1(0.18), 593 cm-1(0.13), 864 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-9704
5.04 5.04 11.37 90 90 120 Al 0.453 0.000 0.833 Al 0.547 0.547 0.500 Al 0.000 0.453 0.167 As 0.451 0.000 0.333 As 0.549 0.549 0.000 As 0.000 0.451 0.667 O 0.404 0.304 0.883 O 0.304 0.404 0.117 O 0.596 0.900 0.450 O 0.100 0.696 0.783 O 0.106 0.706 0.288 O 0.400 0.294 0.378 O 0.294 0.400 0.622 O 0.696 0.100 0.217 O 0.706 ...
Below is a description of a material.
The chemical formula is: LiCoO2. The space group number is: 166. The infrared (IR) spectrum shows main peaks at: 241 cm-1(0.26), 392 cm-1(0.46), 523 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-2017
4.91 4.91 4.91 33 33 33 Li 0.500 0.500 0.500 Co 0.000 0.000 0.000 O 0.260 0.260 0.260 O 0.740 0.740 0.740
Below is a description of a material.
The chemical formula is: RbBrF4. The space group number is: 140. The infrared (IR) spectrum shows main peaks at: 101 cm-1(0.1), 452 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-12932
6.99 6.99 6.82 120 120 90 Rb 0.500 0.500 0.000 Rb 0.000 0.000 0.000 Br 0.500 -0.000 0.000 Br 0.000 0.500 0.000 F 0.992 0.492 0.277 F 0.716 0.216 0.723 F 0.008 0.508 0.723 F 0.216 0.008 0.723 F 0.284 0.784 0.277 F 0.492 0.284 0.277 F 0.784 0.992 0.277 F 0.508 0.716 0.723
Below is a description of a material.
The chemical formula is: P4S3. The space group number is: 62. The infrared (IR) spectrum shows main peaks at: 211 cm-1(0.24), 392 cm-1(1.0), 452 cm-1(0.16). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-4346
6.45 9.72 10.91 90 90 90 P 0.274 0.368 0.931 P 0.274 0.132 0.931 P 0.774 0.868 0.569 P 0.726 0.632 0.069 P 0.894 0.750 0.920 P 0.394 0.250 0.580 P 0.106 0.250 0.080 P 0.606 0.750 0.420 P 0.226 0.368 0.431 P 0.676 0.250 0.324 P 0.824 0.250 0.824 P 0.324 0.750 0.676 P 0.226 0.132 0.431 P 0.726 0.868 0.069 P 0.774 0.632 0...
Below is a description of a material.
The chemical formula is: Ca3PN. The space group number is: 221. The infrared (IR) spectrum shows main peaks at: 111 cm-1(0.53), 261 cm-1(0.11), 382 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-3174
4.70 4.70 4.70 90 90 90 Ca 0.500 0.000 0.500 Ca 0.500 0.500 0.000 Ca 0.000 0.500 0.500 P 0.000 0.000 0.000 N 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: AlSiTe3. The space group number is: 162. The infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 291 cm-1(0.08), 342 cm-1(0.26). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-5839
6.93 6.93 7.16 90 90 120 Al 0.333 0.667 0.500 Al 0.667 0.333 0.500 Si 0.000 0.000 0.661 Si 0.000 0.000 0.339 Te 0.355 0.355 0.250 Te -0.000 0.645 0.250 Te 0.645 0.000 0.250 Te 0.000 0.355 0.750 Te 0.645 0.645 0.750 Te 0.355 -0.000 0.750
Below is a description of a material.
The chemical formula is: LiInTe2. The space group number is: 122. The infrared (IR) spectrum shows main peaks at: 161 cm-1(0.53), 332 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-3462
6.46 6.46 7.84 114 114 90 Li 0.750 0.250 0.500 Li 0.500 0.500 0.000 In 0.250 0.750 0.500 In 0.000 0.000 0.000 Te 0.862 0.875 0.250 Te 0.625 0.138 0.750 Te 0.125 0.612 0.750 Te 0.388 0.375 0.250
Below is a description of a material.
The chemical formula is: Sb2TeSe2. The space group number is: 166. The infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.14). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-12144
10.08 10.08 10.08 23 23 23 Sb 0.596 0.596 0.596 Sb 0.404 0.404 0.404 Te 0.000 0.000 0.000 Se 0.211 0.211 0.211 Se 0.789 0.789 0.789
Below is a description of a material.
The chemical formula is: CdAs2. The space group number is: 98. The infrared (IR) spectrum shows main peaks at: 40 cm-1(0.14), 111 cm-1(0.37), 181 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-1207
4.78 6.19 6.19 81 67 67 Cd 0.250 0.500 0.500 Cd 0.000 0.000 0.000 As 0.684 0.191 0.691 As 0.625 0.809 0.691 As 0.566 0.809 0.309 As 0.125 0.191 0.309
Below is a description of a material.
The chemical formula is: PSe. The space group number is: 14. The infrared (IR) spectrum shows main peaks at: 221 cm-1(0.1), 291 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-5596
11.16 7.39 11.52 90 116 90 P 0.736 0.996 0.346 P 0.174 0.627 0.806 P 0.174 0.873 0.306 P 0.826 0.373 0.194 P 0.669 0.305 0.551 P 0.331 0.805 0.949 P 0.331 0.695 0.449 P 0.669 0.195 0.051 P 0.826 0.127 0.694 P 0.169 0.192 0.740 P 0.169 0.308 0.240 P 0.831 0.808 0.260 P 0.736 0.504 0.846 P 0.264 0.004 0.654 P 0.264 0.496...
Below is a description of a material.
The chemical formula is: CuH. The space group number is: 186. The infrared (IR) spectrum shows main peaks at: 874 cm-1(0.56), 925 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-8603
2.85 2.85 4.59 90 90 120 Cu 0.667 0.333 0.502 Cu 0.333 0.667 0.002 H 0.667 0.333 0.123 H 0.333 0.667 0.623
Below is a description of a material.
The chemical formula is: MnSb4O12. The space group number is: 1. The infrared (IR) spectrum shows main peaks at: 171 cm-1(0.28), 191 cm-1(0.34), 231 cm-1(0.34), 271 cm-1(0.28), 352 cm-1(0.2), 402 cm-1(0.68), 452 cm-1(0.3), 513 cm-1(0.42), 553 cm-1(1.0), 583 cm-1(0.42), 623 cm-1(0.46), 653 cm-1(0.45), 683 cm-1(0.87), 75...
JVASP-44705
5.03 5.48 7.51 96 90 90 Mn 0.001 0.603 0.709 Sb 0.001 0.993 0.030 Sb 0.495 0.460 0.491 Sb 0.990 0.993 0.498 Sb 0.509 0.467 0.018 O 0.683 0.793 0.082 O 0.841 0.638 0.474 O 0.170 0.649 0.931 O 0.668 0.461 0.753 O 0.345 0.489 0.258 O 0.171 0.309 0.602 O 0.881 0.926 0.756 O 0.319 0.155 0.937 O 0.161 0.983 0.271 O 0.288 0.7...
Below is a description of a material.
The chemical formula is: HgSe. The space group number is: 216. The infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-19850
4.41 4.41 4.41 60 60 60 Hg 0.000 0.000 0.000 Se 0.250 0.250 0.250
Below is a description of a material.
The chemical formula is: RbNaO. The space group number is: 129. The infrared (IR) spectrum shows main peaks at: 90 cm-1(0.09), 151 cm-1(0.23), 241 cm-1(1.0), 281 cm-1(0.4). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-8173
4.06 4.06 6.56 90 90 90 Rb 0.000 0.500 0.642 Rb 0.500 0.000 0.358 Na 0.500 0.500 0.000 Na 0.000 0.000 0.000 O 0.500 0.000 0.805 O 0.000 0.500 0.195
Below is a description of a material.
The chemical formula is: Bi2Pb2Se5. The space group number is: 164. The infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.42). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-29647
4.27 4.27 16.88 90 90 120 Bi 0.000 0.000 0.668 Bi 0.000 0.000 0.332 Pb 0.333 0.667 0.110 Pb 0.667 0.333 0.890 Se 0.667 0.333 0.578 Se 0.333 0.667 0.782 Se 0.667 0.333 0.218 Se 0.000 0.000 0.000 Se 0.333 0.667 0.422
Below is a description of a material.
The chemical formula is: Li2MnF4. The space group number is: 166. The infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 452 cm-1(0.93). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-47934
3.28 8.80 3.28 100 60 100 Li 0.204 0.611 0.204 Li 0.796 0.389 0.796 Mn 0.000 0.000 0.000 F 0.126 0.379 0.126 F 0.629 0.887 0.629 F 0.371 0.113 0.371 F 0.874 0.621 0.874
Below is a description of a material.
The chemical formula is: Te3MoWSe. The space group number is: 8. The infrared (IR) spectrum shows main peaks at: 191 cm-1(0.86), 231 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-29015
3.51 3.51 35.50 90 90 120 Te 0.334 0.668 0.335 Te 0.332 0.664 0.717 Te 0.668 0.337 0.029 Te 0.669 0.337 0.132 Te 0.334 0.667 0.231 Te 0.332 0.663 0.613 Mo 0.335 0.670 0.080 Mo 0.333 0.666 0.474 W 0.667 0.334 0.283 W 0.665 0.330 0.665 Se 0.666 0.332 0.429 Se 0.666 0.332 0.520
Below is a description of a material.
The chemical formula is: K2PtCl4. The space group number is: 123. The infrared (IR) spectrum shows main peaks at: 90 cm-1(0.98), 171 cm-1(0.73), 191 cm-1(0.63), 312 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-3525
6.97 6.97 4.08 90 90 90 K 0.500 0.000 0.500 K 0.000 0.500 0.500 Pt 0.000 0.000 0.000 Cl 0.763 0.237 0.000 Cl 0.237 0.237 0.000 Cl 0.763 0.763 0.000 Cl 0.237 0.763 0.000
Below is a description of a material.
The chemical formula is: KUO3. The space group number is: 221. The infrared (IR) spectrum shows main peaks at: 231 cm-1(0.25), 442 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-2334
4.32 4.32 4.32 90 90 90 K 0.000 0.000 0.000 U 0.500 0.500 0.500 O 0.500 0.000 0.500 O 0.500 0.500 0.000 O 0.000 0.500 0.500
Below is a description of a material.
The chemical formula is: Te4MoW3Se2S2. The space group number is: 156. The infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 271 cm-1(0.3). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-28994
3.41 3.41 39.90 89 90 120 Te 0.333 0.667 0.328 Te 0.667 0.333 0.424 Te 0.667 0.333 0.518 Te 0.333 0.667 0.234 Mo 0.333 0.667 0.094 W 0.333 0.667 0.471 W 0.667 0.333 0.281 W 0.667 0.333 0.658 Se 0.667 0.333 0.053 Se 0.667 0.333 0.135 S 0.333 0.667 0.695 S 0.333 0.667 0.620
Below is a description of a material.
The chemical formula is: LaF3. The space group number is: 225. The infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 342 cm-1(0.24). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-7777
4.13 4.13 4.13 60 60 60 La 0.000 0.000 0.000 F 0.500 0.500 0.500 F 0.250 0.250 0.250 F 0.750 0.750 0.750
Below is a description of a material.
The chemical formula is: Na3AlF6. The space group number is: 148. The infrared (IR) spectrum shows main peaks at: 101 cm-1(0.17), 161 cm-1(0.12), 251 cm-1(0.23), 392 cm-1(0.14), 563 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-53100
5.58 5.58 5.54 59 59 60 Na 0.000 0.000 0.000 Na 0.268 0.268 0.196 Na 0.732 0.732 0.804 Al 0.500 0.500 0.500 F 0.293 0.622 0.263 F 0.378 0.178 0.737 F 0.178 0.707 0.737 F 0.822 0.293 0.263 F 0.622 0.822 0.263 F 0.707 0.378 0.737
Below is a description of a material.
The chemical formula is: Rb2PtF6. The space group number is: 164. The infrared (IR) spectrum shows main peaks at: 90 cm-1(0.16), 261 cm-1(0.08), 543 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-2739
5.98 5.98 4.75 90 90 120 Rb 0.333 0.667 0.288 Rb 0.667 0.333 0.712 Pt 0.000 0.000 0.000 F 0.840 0.679 0.224 F 0.840 0.160 0.224 F 0.321 0.160 0.224 F 0.160 0.321 0.776 F 0.160 0.840 0.776 F 0.679 0.840 0.776
Below is a description of a material.
The chemical formula is: HgCl2O6. The space group number is: 4. The infrared (IR) spectrum shows main peaks at: 70 cm-1(0.06), 492 cm-1(0.58), 543 cm-1(1.0), 593 cm-1(0.57), 925 cm-1(0.57), 995 cm-1(0.75), 1025 cm-1(0.86). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-12168
5.83 5.11 9.67 90 100 90 Hg 0.986 0.686 0.184 Hg 0.014 0.186 0.816 Cl 0.292 0.219 0.575 Cl 0.638 0.741 0.850 Cl 0.362 0.241 0.150 Cl 0.708 0.719 0.425 O 0.821 0.963 0.936 O 0.761 0.636 0.743 O 0.462 0.642 0.381 O 0.366 0.050 0.038 O 0.634 0.550 0.962 O 0.179 0.463 0.064 O 0.239 0.136 0.257 O 0.769 0.895 0.294 O 0.231 0...
Below is a description of a material.
The chemical formula is: MgGeO3. The space group number is: 63. The infrared (IR) spectrum shows main peaks at: 121 cm-1(0.29), 291 cm-1(0.38), 322 cm-1(0.54), 352 cm-1(1.0), 452 cm-1(0.1), 533 cm-1(0.16), 633 cm-1(0.11). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-13815
2.85 4.93 7.00 90 90 106 Mg 0.740 0.480 0.250 Mg 0.260 0.520 0.750 Ge 0.000 0.000 0.500 Ge 0.000 0.000 0.000 O 0.632 0.264 0.940 O 0.368 0.736 0.060 O 0.368 0.736 0.440 O 0.632 0.264 0.560 O 0.915 0.830 0.750 O 0.085 0.170 0.250
Below is a description of a material.
The chemical formula is: TiBrN. The space group number is: 59. The infrared (IR) spectrum shows main peaks at: 111 cm-1(0.19), 271 cm-1(0.8), 392 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-3891
3.37 3.95 8.36 90 90 90 Ti 0.000 0.500 0.910 Ti 0.500 0.000 0.090 Br 0.500 0.500 0.672 Br 0.000 0.000 0.328 N 0.000 0.000 0.958 N 0.500 0.500 0.042
Below is a description of a material.
The chemical formula is: NdOF. The space group number is: 166. The infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 382 cm-1(0.92), 452 cm-1(0.16). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-2460
6.99 6.99 6.99 33 33 33 Nd 0.758 0.758 0.758 Nd 0.242 0.242 0.242 O 0.878 0.878 0.878 O 0.122 0.122 0.122 F 0.370 0.370 0.370 F 0.630 0.630 0.630
Below is a description of a material.
The chemical formula is: Ca2NCl. The space group number is: 166. The infrared (IR) spectrum shows main peaks at: 131 cm-1(0.08), 201 cm-1(0.09), 312 cm-1(1.0), 432 cm-1(0.21). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-1960
6.90 6.90 6.90 30 30 30 Ca 0.771 0.771 0.771 Ca 0.229 0.229 0.229 N 0.500 0.500 0.500 Cl 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: LiMnPO4. The space group number is: 82. The infrared (IR) spectrum shows main peaks at: 291 cm-1(0.15), 422 cm-1(0.31), 503 cm-1(0.11), 553 cm-1(0.19), 945 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-47091
4.29 5.55 4.29 67 90 112 Li 0.500 0.000 0.500 Mn 0.750 0.500 0.750 P 0.000 0.000 0.000 O 0.319 0.194 0.098 O 0.708 0.806 0.319 O 0.875 0.194 0.708 O 0.098 0.806 0.875
Below is a description of a material.
The chemical formula is: Al2Te5. The space group number is: 12. The infrared (IR) spectrum shows main peaks at: 70 cm-1(0.91), 141 cm-1(0.25), 231 cm-1(1.0), 322 cm-1(0.92). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-2931
4.21 7.18 8.33 79 75 72 Al 0.374 0.849 0.402 Al 0.626 0.151 0.598 Te 0.591 0.695 0.123 Te 0.409 0.305 0.877 Te 0.000 0.000 0.000 Te 0.182 0.244 0.392 Te 0.818 0.756 0.608
Below is a description of a material.
The chemical formula is: LiFePO4. The space group number is: 198. The infrared (IR) spectrum shows main peaks at: 101 cm-1(0.06), 372 cm-1(0.22), 462 cm-1(0.21), 482 cm-1(0.21), 543 cm-1(0.38), 633 cm-1(0.09), 905 cm-1(1.0), 955 cm-1(0.39), 1146 cm-1(0.14). Generate atomic structure description with lattice lengths, an...
JVASP-47250
7.13 7.13 7.13 90 90 90 Li 0.194 0.694 0.806 Li 0.306 0.306 0.306 Li 0.694 0.806 0.194 Li 0.806 0.194 0.694 Fe 0.250 0.750 0.250 Fe 0.250 0.250 0.750 Fe 0.750 0.750 0.750 Fe 0.750 0.250 0.250 P 0.536 0.464 0.964 P 0.464 0.964 0.536 P 0.964 0.536 0.464 P 0.036 0.036 0.036 O 0.828 0.032 0.109 O 0.891 0.328 0.468 O 0.609 ...
Below is a description of a material.
The chemical formula is: HfIN. The space group number is: 166. The infrared (IR) spectrum shows main peaks at: 452 cm-1(1.0), 593 cm-1(0.14). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-12131
10.75 10.75 10.75 19 19 19 Hf 0.793 0.793 0.793 Hf 0.207 0.207 0.207 I 0.390 0.390 0.390 I 0.610 0.610 0.610 N 0.139 0.139 0.139 N 0.861 0.861 0.861
Below is a description of a material.
The chemical formula is: As2O5. The space group number is: 19. The infrared (IR) spectrum shows main peaks at: 251 cm-1(0.47), 432 cm-1(0.3), 543 cm-1(0.25), 734 cm-1(1.0), 814 cm-1(0.19). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-18981
4.72 8.53 8.82 90 90 90 As 0.388 0.031 0.216 As 0.888 0.469 0.784 As 0.612 0.531 0.284 As 0.112 0.969 0.716 As 0.380 0.653 0.599 As 0.880 0.847 0.401 As 0.620 0.153 0.901 As 0.120 0.347 0.099 O 0.084 0.678 0.466 O 0.654 0.618 0.751 O 0.154 0.882 0.249 O 0.691 0.023 0.324 O 0.846 0.382 0.251 O 0.191 0.477 0.676 O 0.584 ...
Below is a description of a material.
The chemical formula is: Mo2H2O7. The space group number is: 4. The infrared (IR) spectrum shows main peaks at: 201 cm-1(0.4), 302 cm-1(0.29), 432 cm-1(0.22), 472 cm-1(0.79), 603 cm-1(1.0), 663 cm-1(0.77), 804 cm-1(0.85), 854 cm-1(0.14), 894 cm-1(0.16). Generate atomic structure description with lattice lengths, angles...
JVASP-29862
9.21 3.78 7.17 90 102 90 Mo 0.969 0.253 0.187 Mo 0.031 0.753 0.813 Mo 0.437 0.705 0.168 Mo 0.563 0.205 0.832 H 0.712 0.959 0.323 H 0.288 0.459 0.677 H 0.280 0.874 0.395 H 0.720 0.374 0.605 O 0.258 0.760 0.018 O 0.742 0.260 0.982 O 0.533 0.741 0.890 O 0.467 0.241 0.110 O 0.849 0.732 0.690 O 0.151 0.232 0.310 O 0.874 0.2...
Below is a description of a material.
The chemical formula is: BaI2. The space group number is: 189. The infrared (IR) spectrum shows main peaks at: 50 cm-1(0.34), 70 cm-1(0.84), 101 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-22640
9.19 9.19 5.16 90 90 120 Ba 0.000 0.000 0.500 Ba 0.667 0.333 0.000 Ba 0.333 0.667 0.000 I 0.593 0.000 0.500 I -0.000 0.257 0.000 I 0.257 0.000 0.000 I 0.000 0.593 0.500 I 0.407 0.407 0.500 I 0.743 0.743 0.000
Below is a description of a material.
The chemical formula is: BaBrCl. The space group number is: 62. The infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 161 cm-1(0.7), 181 cm-1(0.66). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-36442
4.82 8.18 9.56 90 90 90 Ba 0.750 0.737 0.122 Ba 0.250 0.263 0.878 Ba 0.750 0.237 0.378 Ba 0.250 0.763 0.622 Br 0.750 0.970 0.828 Br 0.250 0.030 0.172 Br 0.750 0.470 0.672 Br 0.250 0.530 0.328 Cl 0.750 0.856 0.433 Cl 0.250 0.144 0.567 Cl 0.750 0.356 0.067 Cl 0.250 0.644 0.933
Below is a description of a material.
The chemical formula is: InI. The space group number is: 63. The infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-1987
4.80 4.90 6.89 90 110 90 In 0.397 0.750 0.793 In 0.603 0.250 0.207 I 0.144 0.750 0.287 I 0.856 0.250 0.713
Below is a description of a material.
The chemical formula is: Te2MoW3Se4S2. The space group number is: 156. The infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.22), 271 cm-1(0.66). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-29175
3.35 3.35 37.88 89 89 120 Te 0.333 0.667 0.708 Te 0.333 0.667 0.607 Mo 0.333 0.667 0.094 W 0.333 0.667 0.470 W 0.667 0.333 0.282 W 0.667 0.333 0.658 Se 0.667 0.333 0.050 Se 0.667 0.333 0.425 Se 0.667 0.333 0.138 Se 0.667 0.333 0.514 S 0.333 0.667 0.322 S 0.333 0.667 0.242
Below is a description of a material.
The chemical formula is: AlAgS2. The space group number is: 160. The infrared (IR) spectrum shows main peaks at: 191 cm-1(0.14), 312 cm-1(1.0), 432 cm-1(0.26). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-78868
3.53 3.53 7.22 75 75 60 Al 0.001 0.001 0.997 Ag 0.844 0.844 0.467 S 0.728 0.728 0.816 S 0.267 0.267 0.198
Below is a description of a material.
The chemical formula is: LiCuP2O6. The space group number is: 21. The infrared (IR) spectrum shows main peaks at: 312 cm-1(0.13), 442 cm-1(0.52), 593 cm-1(0.26), 915 cm-1(1.0), 1015 cm-1(0.89), 1085 cm-1(0.37), 1166 cm-1(0.94). Generate atomic structure description with lattice lengths, angles, coordinates and atom typ...
JVASP-52209
5.03 5.28 5.64 90 89 118 Li 0.000 0.000 0.667 Cu 0.500 1.000 0.667 P -0.000 0.500 0.337 P 0.500 0.500 0.996 O 0.669 0.776 0.862 O 0.107 0.776 0.472 O 0.271 0.542 0.167 O 0.729 0.458 0.167 O 0.893 0.224 0.472 O 0.331 0.224 0.861
Below is a description of a material.
The chemical formula is: Al3BN4. The space group number is: 215. The infrared (IR) spectrum shows main peaks at: 533 cm-1(0.83), 643 cm-1(1.0), 754 cm-1(0.83). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-35108
4.22 4.22 4.22 90 90 90 Al 0.500 0.500 0.000 Al 0.500 0.000 0.500 Al 0.000 0.500 0.500 B 0.000 0.000 0.000 N 0.772 0.772 0.228 N 0.772 0.228 0.772 N 0.228 0.772 0.772 N 0.228 0.228 0.228
Below is a description of a material.
The chemical formula is: AcF3. The space group number is: 225. The infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 322 cm-1(0.15). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-38763
4.25 4.25 4.25 60 60 60 Ac 0.750 0.750 0.750 F 0.000 0.000 0.000 F 0.500 0.500 0.500 F 0.250 0.250 0.250
Below is a description of a material.
The chemical formula is: LiMgH3. The space group number is: 161. The infrared (IR) spectrum shows main peaks at: 553 cm-1(0.99), 623 cm-1(0.98), 663 cm-1(0.25), 814 cm-1(1.0), 1095 cm-1(0.13), 1216 cm-1(0.29), 1296 cm-1(0.24). Generate atomic structure description with lattice lengths, angles, coordinates and atom type...
JVASP-12564
5.29 5.29 5.29 55 55 55 Li 0.288 0.288 0.288 Li 0.788 0.788 0.788 Mg 0.998 0.998 0.998 Mg 0.498 0.498 0.498 H 0.100 0.704 0.390 H 0.704 0.390 0.100 H 0.390 0.100 0.704 H 0.890 0.204 0.600 H 0.600 0.890 0.204 H 0.204 0.600 0.890
Below is a description of a material.
The chemical formula is: Li2WS4. The space group number is: 121. The infrared (IR) spectrum shows main peaks at: 422 cm-1(1.0), 462 cm-1(0.25). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-52257
6.03 6.03 6.34 61 61 90 Li 0.500 0.000 0.000 Li 0.000 0.500 0.000 W 0.000 0.000 0.000 S 0.653 0.084 0.263 S 0.347 0.347 0.737 S 0.084 0.653 0.263 S 0.916 0.916 0.737
Below is a description of a material.
The chemical formula is: NdBrO2. The space group number is: 11. The infrared (IR) spectrum shows main peaks at: 141 cm-1(0.81), 191 cm-1(1.0), 251 cm-1(0.25), 392 cm-1(0.72), 412 cm-1(0.84), 804 cm-1(0.23). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-35607
5.06 4.41 6.71 90 106 90 Nd 0.194 0.250 0.343 Nd 0.806 0.750 0.657 Br 0.224 0.250 0.901 Br 0.776 0.750 0.099 O 0.754 0.250 0.455 O 0.246 0.750 0.545 O 0.613 0.250 0.626 O 0.387 0.750 0.374
Below is a description of a material.
The chemical formula is: AgI. The space group number is: 225. The infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-79802
4.32 4.32 6.11 90 89 90 Ag 0.750 0.750 0.750 Ag 0.250 0.250 0.250 I 0.250 0.250 0.750 I 0.750 0.750 0.250
Below is a description of a material.
The chemical formula is: Sm2CdS4. The space group number is: 122. The infrared (IR) spectrum shows main peaks at: 111 cm-1(0.35), 181 cm-1(1.0), 251 cm-1(0.22). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-13292
7.36 7.36 7.36 110 110 107 Sm 0.112 0.750 0.862 Sm 0.250 0.612 0.362 Sm 0.388 0.250 0.638 Sm 0.750 0.888 0.138 Cd 0.625 0.375 0.250 Cd 0.875 0.125 0.750 S 0.008 0.881 0.512 S 0.492 0.004 0.873 S 0.119 0.131 0.127 S 0.381 0.508 0.012 S 0.631 0.619 0.627 S 0.504 0.992 0.373 S 0.869 0.496 0.988 S 0.996 0.369 0.488
Below is a description of a material.
The chemical formula is: Li3SbP2O8. The space group number is: 5. The infrared (IR) spectrum shows main peaks at: 70 cm-1(0.1), 121 cm-1(0.18), 161 cm-1(0.23), 261 cm-1(0.3), 402 cm-1(0.2), 452 cm-1(0.23), 523 cm-1(0.09), 834 cm-1(1.0), 915 cm-1(0.55), 1045 cm-1(0.46). Generate atomic structure description with lattice...
JVASP-50712
5.15 5.15 6.25 88 88 67 Li 0.351 0.821 0.296 Li 0.969 0.532 0.501 Li 0.681 0.150 0.706 Sb 0.012 0.490 0.001 P 0.356 0.854 0.761 P 0.648 0.146 0.241 O 0.750 0.279 0.418 O 0.742 0.216 0.015 O 0.683 0.750 0.731 O 0.252 0.187 0.750 O 0.751 0.819 0.271 O 0.315 0.250 0.252 O 0.285 0.760 0.987 O 0.223 0.752 0.584
Below is a description of a material.
The chemical formula is: LuSF. The space group number is: 166. The infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 211 cm-1(0.6). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-26742
8.58 8.58 8.58 26 26 26 Lu 0.000 0.000 0.000 Lu 0.500 0.500 0.500 S 0.392 0.392 0.392 S 0.608 0.608 0.608 F 0.182 0.182 0.182 F 0.818 0.818 0.818
Below is a description of a material.
The chemical formula is: LiVF3. The space group number is: 198. The infrared (IR) spectrum shows main peaks at: 211 cm-1(0.38), 261 cm-1(0.33), 291 cm-1(0.46), 322 cm-1(0.34), 392 cm-1(1.0), 422 cm-1(0.83). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-43968
6.05 6.05 6.05 90 90 90 Li 0.084 0.084 0.084 Li 0.416 0.916 0.584 Li 0.584 0.416 0.916 Li 0.916 0.584 0.416 V 0.152 0.652 0.848 V 0.348 0.348 0.348 V 0.652 0.848 0.152 V 0.848 0.152 0.652 F 0.745 0.870 0.487 F 0.755 0.130 0.987 F 0.630 0.513 0.245 F 0.513 0.245 0.630 F 0.487 0.745 0.870 F 0.130 0.987 0.755 F 0.245 0.63...
Below is a description of a material.
The chemical formula is: BaSiO3. The space group number is: 221. The infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 492 cm-1(0.36). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-36585
3.83 3.83 3.83 90 90 90 Ba 0.000 0.000 0.000 Si 0.500 0.500 0.500 O 0.500 0.500 0.000 O 0.500 0.000 0.500 O 0.000 0.500 0.500
Below is a description of a material.
The chemical formula is: PrRhC2. The space group number is: 38. The infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 432 cm-1(0.1), 503 cm-1(0.29), 1407 cm-1(0.14). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-37116
3.77 4.08 4.08 109 90 90 Pr 0.000 0.009 0.991 Rh 0.500 0.385 0.615 C 0.500 0.837 0.447 C 0.500 0.553 0.163
Below is a description of a material.
The chemical formula is: Y2GeI2. The space group number is: 166. The infrared (IR) spectrum shows main peaks at: 90 cm-1(0.09), 161 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-12158
10.82 10.82 10.82 22 22 22 Y 0.617 0.617 0.617 Y 0.383 0.383 0.383 Ge 0.000 0.000 0.000 I 0.221 0.221 0.221 I 0.779 0.779 0.779
Below is a description of a material.
The chemical formula is: Na3BiO4. The space group number is: 65. The infrared (IR) spectrum shows main peaks at: 70 cm-1(0.08), 151 cm-1(0.11), 191 cm-1(0.1), 261 cm-1(1.0), 372 cm-1(0.29), 523 cm-1(0.28). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-52203
5.79 3.35 5.79 90 108 90 Na 0.500 0.000 0.500 Na -0.000 0.500 0.500 Na 0.000 0.000 0.000 Bi 0.500 0.500 -0.000 O 0.726 0.000 0.226 O 0.279 0.500 0.221 O 0.274 0.000 0.774 O 0.721 0.500 0.779
Below is a description of a material.
The chemical formula is: BaSr2I6. The space group number is: 162. The infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-50964
8.30 8.30 7.35 89 90 120 Ba -0.000 0.000 1.000 Sr 0.333 0.667 0.500 Sr 0.667 0.333 0.500 I -0.000 0.647 0.753 I -0.000 0.353 0.248 I 0.353 0.353 0.753 I 0.647 0.647 0.248 I 0.353 0.000 0.247 I 0.647 -0.000 0.753
Below is a description of a material.
The chemical formula is: Sr4I6O. The space group number is: 186. The infrared (IR) spectrum shows main peaks at: 80 cm-1(0.3), 101 cm-1(0.37), 322 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-59059
10.49 10.49 8.09 90 90 120 Sr 0.206 0.411 0.512 Sr 0.794 0.206 0.012 Sr 0.667 0.333 0.622 Sr 0.589 0.794 0.512 Sr 0.206 0.794 0.512 Sr 0.411 0.206 0.012 Sr 0.794 0.589 0.012 Sr 0.333 0.667 0.122 I 0.070 0.535 0.819 I 0.465 0.535 0.819 I 0.134 0.269 0.134 I 0.269 0.134 0.634 I 0.866 0.134 0.634 I 0.134 0.866 0.134 I 0.4...
Below is a description of a material.
The chemical formula is: NaCN. The space group number is: 59. The infrared (IR) spectrum shows main peaks at: 70 cm-1(0.11), 131 cm-1(0.31), 191 cm-1(1.0), 221 cm-1(0.88). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-34961
3.59 4.87 5.41 90 90 90 Na 0.000 0.716 0.000 Na 0.500 0.284 0.500 C 0.000 0.878 0.500 C 0.500 0.122 0.000 N 0.500 0.364 0.000 N 0.000 0.636 0.500
Below is a description of a material.
The chemical formula is: Ba2HfS4. The space group number is: 139. The infrared (IR) spectrum shows main peaks at: 80 cm-1(0.91), 131 cm-1(0.98), 151 cm-1(0.7), 261 cm-1(0.6), 362 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-2952
4.94 4.94 8.65 106 106 90 Ba 0.358 0.358 0.715 Ba 0.642 0.642 0.285 Hf 0.000 0.000 0.000 S -0.000 0.500 -0.000 S 0.500 -0.000 -0.000 S 0.838 0.838 0.676 S 0.162 0.162 0.324
Below is a description of a material.
The chemical formula is: Mg3Si2H4O9. The space group number is: 185. The infrared (IR) spectrum shows main peaks at: 291 cm-1(0.08), 412 cm-1(0.89), 523 cm-1(0.27), 633 cm-1(0.23), 663 cm-1(0.26), 894 cm-1(1.0), 1005 cm-1(0.32). Generate atomic structure description with lattice lengths, angles, coordinates and atom ty...
JVASP-60632
5.35 5.35 14.56 90 90 120 Mg 0.331 -0.000 0.223 Mg 0.331 0.331 0.723 Mg 0.000 0.669 0.723 Mg -0.000 0.331 0.223 Mg 0.669 0.000 0.723 Mg 0.669 0.669 0.223 Si 0.333 0.667 0.031 Si 0.667 0.333 0.531 Si 0.333 0.667 0.531 Si 0.667 0.333 0.031 H 0.652 0.652 0.857 H 0.000 0.348 0.857 H -0.000 0.652 0.357 H 0.652 -0.000 0.357 ...
Below is a description of a material.
The chemical formula is: CaH12Cl2O6. The space group number is: 150. The infrared (IR) spectrum shows main peaks at: 121 cm-1(0.24), 211 cm-1(0.11), 271 cm-1(0.07), 442 cm-1(0.31), 482 cm-1(1.0), 593 cm-1(0.32), 714 cm-1(0.28), 1578 cm-1(0.36). Generate atomic structure description with lattice lengths, angles, coordin...
JVASP-55701
7.84 7.84 3.88 90 90 120 Ca 0.000 0.000 0.000 H 0.439 0.339 0.105 H 0.661 0.101 0.105 H 0.101 0.661 0.895 H 0.339 0.439 0.895 H 0.561 0.899 0.895 H 0.899 0.561 0.105 H 0.348 0.115 0.527 H 0.767 0.652 0.527 H 0.115 0.348 0.473 H 0.652 0.767 0.473 H 0.233 0.885 0.473 H 0.885 0.233 0.527 Cl 0.667 0.333 0.428 Cl 0.333 0.66...
Below is a description of a material.
The chemical formula is: Pr2SeO2. The space group number is: 164. The infrared (IR) spectrum shows main peaks at: 131 cm-1(0.12), 171 cm-1(0.14), 322 cm-1(1.0), 392 cm-1(0.39). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-2379
4.05 4.05 7.11 90 90 119 Pr 0.333 0.667 0.287 Pr 0.667 0.333 0.713 Se 0.000 0.000 0.000 O 0.667 0.333 0.374 O 0.333 0.667 0.626
Below is a description of a material.
The chemical formula is: MoW3Se6S2. The space group number is: 156. The infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 352 cm-1(0.3). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-28935
3.29 3.29 34.53 90 90 119 Mo 0.667 0.333 0.281 W 0.333 0.667 0.096 W 0.333 0.667 0.466 W 0.667 0.333 0.659 Se 0.333 0.667 0.708 Se 0.667 0.333 0.047 Se 0.667 0.333 0.417 Se 0.667 0.333 0.145 Se 0.667 0.333 0.515 Se 0.333 0.667 0.610 S 0.333 0.667 0.326 S 0.333 0.667 0.237
Below is a description of a material.
The chemical formula is: BaHI. The space group number is: 129. The infrared (IR) spectrum shows main peaks at: 683 cm-1(1.0), 804 cm-1(0.26). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-3711
4.73 4.73 7.78 90 90 90 Ba 0.500 0.000 0.825 Ba 0.000 0.500 0.175 H 0.500 0.500 0.000 H 0.000 0.000 0.000 I 0.000 0.500 0.657 I 0.500 0.000 0.343
Below is a description of a material.
The chemical formula is: CoP2O7. The space group number is: 5. The infrared (IR) spectrum shows main peaks at: 302 cm-1(0.16), 352 cm-1(0.23), 382 cm-1(0.25), 583 cm-1(0.07), 693 cm-1(0.07), 834 cm-1(0.84), 894 cm-1(1.0), 965 cm-1(0.12), 1025 cm-1(0.5), 1055 cm-1(0.35). Generate atomic structure description with lattic...
JVASP-34174
4.39 4.98 4.98 100 98 98 Co 0.724 0.445 0.947 P 0.132 0.005 0.797 P 0.315 0.595 0.387 O 0.543 0.675 0.196 O 0.006 0.395 0.244 O 0.224 0.887 0.505 O 0.441 0.148 0.997 O 0.996 0.767 0.920 O 0.904 0.196 0.717 O 0.451 0.472 0.625
Below is a description of a material.
The chemical formula is: Li3Sb. The space group number is: 225. The infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-1366
4.61 4.61 4.61 60 60 60 Li 0.500 0.500 0.500 Li 0.250 0.250 0.250 Li 0.750 0.750 0.750 Sb 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: GaN. The space group number is: 216. The infrared (IR) spectrum shows main peaks at: 523 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-8169
3.21 3.21 3.21 60 60 59 Ga 0.000 0.000 0.000 N 0.250 0.250 0.250
Below is a description of a material.
The chemical formula is: LiSi2N3. The space group number is: 36. The infrared (IR) spectrum shows main peaks at: 332 cm-1(0.09), 392 cm-1(0.16), 432 cm-1(0.27), 492 cm-1(0.13), 533 cm-1(0.23), 704 cm-1(0.12), 774 cm-1(0.99), 814 cm-1(1.0), 874 cm-1(0.18), 1025 cm-1(0.63). Generate atomic structure description with latt...
JVASP-21091
4.82 5.31 5.34 119 90 90 Li 0.003 0.659 -0.000 Li 0.503 0.341 0.000 Si 0.013 0.999 0.669 Si 0.513 0.001 0.331 Si 0.513 0.670 0.669 Si 0.013 0.330 0.331 N 0.375 0.944 0.607 N 0.875 0.056 0.393 N 0.931 0.278 0.000 N 0.431 0.722 -0.000 N 0.375 0.337 0.393 N 0.875 0.663 0.607
Below is a description of a material.
The chemical formula is: Zn4B6O13. The space group number is: 217. The infrared (IR) spectrum shows main peaks at: 191 cm-1(0.11), 452 cm-1(0.1), 693 cm-1(0.24), 874 cm-1(1.0), 1035 cm-1(0.31). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-21247
6.51 6.51 6.51 109 109 109 Zn 0.306 0.306 0.306 Zn 0.000 0.694 -0.000 Zn -0.000 -0.000 0.694 Zn 0.694 0.000 -0.000 B 0.500 0.750 0.250 B 0.500 0.250 0.750 B 0.750 0.250 0.500 B 0.250 0.750 0.500 B 0.750 0.500 0.250 B 0.250 0.500 0.750 O 0.556 0.556 0.280 O 0.000 0.000 0.000 O 0.720 0.276 0.276 O 0.276 0.276 0.720 O 0.5...
Below is a description of a material.
The chemical formula is: LiAcTe2. The space group number is: 225. The infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0), 131 cm-1(0.08). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-41082
5.59 5.59 5.59 60 60 60 Li 0.750 0.750 0.750 Ac 0.250 0.250 0.250 Te 0.500 0.500 0.500 Te 0.000 0.000 0.000
Below is a description of a material.
The chemical formula is: Te2MoW3Se4S2. The space group number is: 156. The infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.39), 342 cm-1(0.19). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-28898
3.35 3.35 37.91 90 90 119 Te 0.333 0.667 0.708 Te 0.333 0.667 0.607 Mo 0.333 0.667 0.470 W 0.333 0.667 0.094 W 0.667 0.333 0.282 W 0.667 0.333 0.657 Se 0.333 0.667 0.326 Se 0.667 0.333 0.050 Se 0.667 0.333 0.138 Se 0.333 0.667 0.238 S 0.667 0.333 0.430 S 0.667 0.333 0.510
Below is a description of a material.
The chemical formula is: BaGeF6. The space group number is: 166. The infrared (IR) spectrum shows main peaks at: 111 cm-1(0.22), 291 cm-1(0.3), 342 cm-1(0.22), 543 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-21982
4.89 4.89 4.89 98 98 98 Ba 0.500 0.500 0.500 Ge 0.000 0.000 0.000 F 0.268 0.268 0.924 F 0.268 0.924 0.268 F 0.732 0.076 0.732 F 0.732 0.732 0.076 F 0.076 0.732 0.732 F 0.924 0.268 0.268
Below is a description of a material.
The chemical formula is: Te2MoWSeS. The space group number is: 156. The infrared (IR) spectrum shows main peaks at: 191 cm-1(0.52), 231 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-28682
3.41 3.41 36.67 90 90 120 Te 0.333 0.667 0.331 Te 0.333 0.667 0.709 Te 0.333 0.667 0.229 Te 0.333 0.667 0.606 Mo 0.333 0.667 0.096 Mo 0.667 0.333 0.280 W 0.333 0.667 0.469 W 0.667 0.333 0.658 Se 0.667 0.333 0.424 Se 0.667 0.333 0.514 S 0.667 0.333 0.055 S 0.667 0.333 0.137
Below is a description of a material.
The chemical formula is: Li3VS4. The space group number is: 215. The infrared (IR) spectrum shows main peaks at: 442 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-22706
5.85 5.85 5.85 90 90 90 Li 0.000 0.000 0.500 Li 0.000 0.500 0.000 Li 0.500 0.000 0.000 V 0.000 0.000 0.000 S 0.213 0.213 0.213 S 0.213 0.787 0.787 S 0.787 0.213 0.787 S 0.787 0.787 0.213
Below is a description of a material.
The chemical formula is: TeO2. The space group number is: 19. The infrared (IR) spectrum shows main peaks at: 171 cm-1(0.19), 271 cm-1(0.37), 412 cm-1(1.0), 503 cm-1(0.28), 563 cm-1(0.51), 623 cm-1(0.47), 653 cm-1(0.18), 724 cm-1(0.16). Generate atomic structure description with lattice lengths, angles, coordinates and...
JVASP-10241
4.31 5.01 8.53 90 90 90 Te 0.350 0.027 0.601 Te 0.850 0.473 0.399 Te 0.650 0.527 0.899 Te 0.150 0.973 0.101 O 0.767 0.141 0.539 O 0.267 0.359 0.461 O 0.233 0.641 0.961 O 0.733 0.859 0.039 O 0.185 0.778 0.289 O 0.685 0.722 0.711 O 0.815 0.278 0.211 O 0.315 0.222 0.789
Below is a description of a material.
The chemical formula is: NiP2. The space group number is: 15. The infrared (IR) spectrum shows main peaks at: 111 cm-1(0.09), 241 cm-1(0.22), 322 cm-1(1.0), 392 cm-1(0.96). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-8072
4.30 4.30 5.65 68 68 81 Ni 0.500 0.500 0.500 Ni 0.000 0.000 0.000 P 0.918 0.188 0.334 P 0.312 0.582 0.166 P 0.688 0.418 0.834 P 0.082 0.812 0.666
Below is a description of a material.
The chemical formula is: Mo2WSe2S4. The space group number is: 156. The infrared (IR) spectrum shows main peaks at: 241 cm-1(0.46), 362 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-28555
3.23 3.23 29.72 90 90 120 Mo 0.333 0.667 0.116 Mo 0.667 0.333 0.347 W 0.333 0.667 0.578 Se 0.667 0.333 0.521 Se 0.667 0.333 0.636 S 0.333 0.667 0.399 S 0.667 0.333 0.064 S 0.667 0.333 0.168 S 0.333 0.667 0.295
Below is a description of a material.
The chemical formula is: LiI. The space group number is: 186. The infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-54821
4.49 4.49 7.31 90 90 120 Li 0.333 0.667 0.999 Li 0.667 0.333 0.499 I 0.333 0.667 0.376 I 0.667 0.333 0.876
Below is a description of a material.
The chemical formula is: MgAg2O4. The space group number is: 80. The infrared (IR) spectrum shows main peaks at: 90 cm-1(0.13), 251 cm-1(0.22), 362 cm-1(0.35), 513 cm-1(0.44), 583 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-9902
6.49 6.49 6.49 76 128 128 Mg 0.250 0.900 0.150 Mg 0.750 0.150 0.900 Ag -0.002 -0.005 0.495 Ag 0.502 0.497 0.498 Ag 0.501 0.498 -0.005 Ag -0.001 0.495 0.497 O 0.117 0.102 0.842 O 0.751 0.148 0.259 O 0.749 0.508 0.897 O 0.611 0.259 0.508 O 0.260 0.485 0.102 O 0.240 0.842 0.726 O 0.383 0.726 0.485 O 0.889 0.897 0.148
Below is a description of a material.
The chemical formula is: KCaCl3. The space group number is: 1. The infrared (IR) spectrum shows main peaks at: 20 cm-1(0.24), 50 cm-1(0.27), 111 cm-1(0.26), 281 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-36962
5.36 5.34 5.34 89 90 89 K 0.058 0.011 0.995 Ca 0.483 0.501 0.501 Cl 0.460 0.502 0.001 Cl 0.979 0.496 0.504 Cl 0.460 0.001 0.500
Below is a description of a material.
The chemical formula is: Li7SbO6. The space group number is: 146. The infrared (IR) spectrum shows main peaks at: 191 cm-1(0.17), 241 cm-1(0.15), 332 cm-1(1.0), 382 cm-1(0.42), 432 cm-1(0.88), 472 cm-1(0.3), 523 cm-1(0.26), 563 cm-1(0.71), 643 cm-1(0.55). Generate atomic structure description with lattice lengths, angl...
JVASP-12763
5.84 5.84 5.84 56 56 56 Li 0.654 0.654 0.654 Li 0.121 0.725 0.499 Li 0.725 0.499 0.121 Li 0.499 0.121 0.725 Li 0.935 0.234 0.487 Li 0.234 0.487 0.935 Li 0.487 0.935 0.234 Sb 0.002 0.002 0.002 O 0.798 0.076 0.379 O 0.235 0.882 0.641 O 0.882 0.641 0.235 O 0.379 0.798 0.076 O 0.076 0.379 0.798 O 0.641 0.235 0.882
Below is a description of a material.
The chemical formula is: AsH6NO4. The space group number is: 122. The infrared (IR) spectrum shows main peaks at: 201 cm-1(0.3), 302 cm-1(0.36), 342 cm-1(0.16), 884 cm-1(1.0), 1226 cm-1(0.08), 1477 cm-1(0.19). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-52957
6.65 6.65 6.65 109 109 108 As 0.750 0.250 0.500 As 0.000 0.000 0.000 H 0.875 0.966 0.591 H 0.375 0.284 0.409 H 0.716 0.125 0.091 H 0.594 0.687 0.130 H 0.194 0.563 0.408 H 0.034 0.625 0.909 H 0.156 0.786 0.592 H 0.536 0.406 0.092 H 0.437 0.844 0.630 H 0.313 0.444 0.908 H 0.214 0.806 0.370 H 0.556 0.464 0.870 N 0.250 0.7...
Below is a description of a material.
The chemical formula is: TbTlSe2. The space group number is: 166. The infrared (IR) spectrum shows main peaks at: 70 cm-1(0.19), 121 cm-1(1.0), 161 cm-1(0.27). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-56234
8.09 8.09 8.09 29 29 29 Tb 0.000 0.000 0.000 Tl 0.500 0.500 0.500 Se 0.735 0.735 0.735 Se 0.265 0.265 0.265
Below is a description of a material.
The chemical formula is: Te2MoW3Se4S2. The space group number is: 156. The infrared (IR) spectrum shows main peaks at: 191 cm-1(0.59), 241 cm-1(0.17), 271 cm-1(0.43), 402 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-28945
3.35 3.35 36.19 90 90 120 Te 0.667 0.333 0.415 Te 0.667 0.333 0.520 Mo 0.667 0.333 0.275 W 0.333 0.667 0.100 W 0.333 0.667 0.468 W 0.667 0.333 0.661 Se 0.333 0.667 0.321 Se 0.333 0.667 0.707 Se 0.333 0.667 0.229 Se 0.333 0.667 0.614 S 0.667 0.333 0.058 S 0.667 0.333 0.142
Below is a description of a material.
The chemical formula is: NaCoO2. The space group number is: 166. The infrared (IR) spectrum shows main peaks at: 302 cm-1(0.08), 523 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-79794
5.42 5.42 5.42 31 31 31 Na 0.000 0.000 0.000 Co 0.500 0.500 0.500 O 0.230 0.230 0.230 O 0.770 0.770 0.770
Below is a description of a material.
The chemical formula is: HfO2. The space group number is: 136. The infrared (IR) spectrum shows main peaks at: 221 cm-1(0.67), 271 cm-1(0.98), 462 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-43519
4.84 4.84 3.23 90 90 90 Hf 0.000 0.000 0.000 Hf 0.500 0.500 0.500 O 0.805 0.195 0.500 O 0.305 0.305 0.000 O 0.695 0.695 0.000 O 0.195 0.805 0.500
Below is a description of a material.
The chemical formula is: TmAgP2Se6. The space group number is: 163. The infrared (IR) spectrum shows main peaks at: 90 cm-1(0.11), 111 cm-1(0.13), 161 cm-1(0.38), 412 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-4858
6.60 6.60 13.49 90 90 120 Tm 0.000 0.000 0.750 Tm 0.000 0.000 0.250 Ag 0.333 0.667 0.750 Ag 0.667 0.333 0.250 P 0.667 0.333 0.665 P 0.667 0.333 0.835 P 0.333 0.667 0.335 P 0.333 0.667 0.165 Se 0.981 0.320 0.616 Se 0.981 0.660 0.884 Se 0.680 0.019 0.884 Se 0.340 0.320 0.884 Se 0.320 0.340 0.384 Se 0.320 0.981 0.116 Se 0...
Below is a description of a material.
The chemical formula is: CaTlCl3. The space group number is: 8. The infrared (IR) spectrum shows main peaks at: 20 cm-1(0.11), 101 cm-1(0.28), 281 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-36877
5.36 5.36 5.36 90 89 90 Ca 0.516 0.496 0.502 Tl 0.959 0.053 0.943 Cl 0.533 -0.006 0.520 Cl 0.018 0.479 0.520 Cl 0.534 0.478 0.004
Below is a description of a material.
The chemical formula is: K3CrO4. The space group number is: 121. The infrared (IR) spectrum shows main peaks at: 30 cm-1(0.07), 90 cm-1(0.1), 131 cm-1(0.12), 231 cm-1(0.13), 382 cm-1(0.1), 724 cm-1(0.55), 764 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-43037
6.51 6.51 6.95 90 90 90 K 0.000 0.500 0.750 K 0.500 0.000 0.750 K 0.500 0.500 0.000 K 0.500 0.000 0.250 K 0.000 0.500 0.250 K 0.000 0.000 0.500 Cr 0.000 0.000 0.000 Cr 0.500 0.500 0.500 O 0.155 0.845 0.139 O 0.845 0.845 0.861 O 0.155 0.155 0.861 O 0.845 0.155 0.139 O 0.655 0.345 0.639 O 0.345 0.345 0.361 O 0.655 0.655 ...
Below is a description of a material.
The chemical formula is: Li4CO4. The space group number is: 160. The infrared (IR) spectrum shows main peaks at: 281 cm-1(0.32), 633 cm-1(0.65), 754 cm-1(0.16), 905 cm-1(1.0), 1095 cm-1(0.45). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-34239
4.63 4.63 4.63 72 72 72 Li 0.944 0.429 0.429 Li 0.429 0.944 0.429 Li 0.429 0.429 0.944 Li 0.813 0.813 0.813 C 0.041 0.041 0.041 O 0.274 0.851 0.851 O 0.176 0.176 0.176 O 0.851 0.274 0.851 O 0.851 0.851 0.274
Below is a description of a material.
The chemical formula is: BeH2O2. The space group number is: 92. The infrared (IR) spectrum shows main peaks at: 462 cm-1(0.13), 593 cm-1(0.25), 704 cm-1(0.12), 754 cm-1(1.0), 774 cm-1(0.82), 1075 cm-1(0.2), 1146 cm-1(0.19). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-54742
4.81 4.81 5.85 90 90 90 Be 0.081 0.669 0.875 Be 0.581 0.831 0.125 Be 0.419 0.331 0.375 Be 0.919 0.169 0.625 H 0.825 0.743 0.553 H 0.325 0.757 0.447 H 0.175 0.243 0.947 H 0.675 0.257 0.053 H 0.493 0.076 0.697 H 0.507 0.576 0.803 H 0.007 0.924 0.197 H -0.007 0.424 0.303 O 0.474 0.669 0.357 O 0.919 0.775 0.107 O 0.419 0.7...
Below is a description of a material.
The chemical formula is: Fe3PO7. The space group number is: 160. The infrared (IR) spectrum shows main peaks at: 201 cm-1(0.32), 281 cm-1(0.91), 322 cm-1(0.65), 382 cm-1(0.54), 402 cm-1(0.7), 523 cm-1(0.08), 864 cm-1(0.59), 965 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates a...
JVASP-11661
5.22 5.22 5.22 101 101 101 Fe 0.544 0.544 0.152 Fe 0.152 0.544 0.544 Fe 0.544 0.152 0.544 P 0.004 0.004 0.004 O 0.147 0.833 0.833 O 0.833 0.833 0.147 O 0.833 0.147 0.833 O 0.770 0.390 0.390 O 0.231 0.231 0.231 O 0.390 0.390 0.770 O 0.390 0.770 0.390
Below is a description of a material.
The chemical formula is: PdSe2Br6. The space group number is: 2. The infrared (IR) spectrum shows main peaks at: 80 cm-1(0.9), 231 cm-1(1.0), 261 cm-1(0.87). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-4080
4.66 7.01 8.96 105 97 95 Pd -0.000 0.500 0.500 Se 0.661 0.261 0.288 Se 0.339 0.739 0.712 Br 0.325 0.639 0.348 Br 0.675 0.361 0.652 Br 0.738 0.307 0.044 Br 0.078 0.020 0.715 Br 0.922 -0.020 0.285 Br 0.262 0.693 0.956
Below is a description of a material.
The chemical formula is: CrO2. The space group number is: 225. The infrared (IR) spectrum shows main peaks at: 362 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-36358
3.32 3.32 3.32 60 60 60 Cr 0.000 0.000 0.000 O 0.250 0.250 0.250 O 0.750 0.750 0.750
Below is a description of a material.
The chemical formula is: RbBr. The space group number is: 225. The infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-1921
4.85 4.85 4.85 60 60 60 Rb 0.000 0.000 0.000 Br 0.500 0.500 0.500
Below is a description of a material.
The chemical formula is: MnAlF5. The space group number is: 71. The infrared (IR) spectrum shows main peaks at: 141 cm-1(0.28), 251 cm-1(0.32), 322 cm-1(0.57), 523 cm-1(0.73), 613 cm-1(1.0), 663 cm-1(0.27). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-8316
3.62 5.27 5.27 73 69 69 Mn 0.000 0.000 0.000 Al 0.500 0.500 0.500 F 0.500 0.791 0.209 F 0.500 0.209 0.791 F 0.736 0.264 0.264 F 0.264 0.736 0.736 F 0.000 0.500 0.500
Below is a description of a material.
The chemical formula is: CaHfN2. The space group number is: 166. The infrared (IR) spectrum shows main peaks at: 131 cm-1(0.25), 251 cm-1(1.0), 291 cm-1(0.37), 362 cm-1(0.11). Generate atomic structure description with lattice lengths, angles, coordinates and atom types.
JVASP-78796
5.90 5.90 5.90 32 32 32 Ca 0.000 0.000 0.000 Hf 0.500 0.500 0.500 N 0.762 0.762 0.762 N 0.238 0.238 0.238
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IRGPT-DFT

Alpaca-format dataset for the inverse infrared (IR) problem: given a chemical formula, space group, and the main IR peaks (in cm^-1), generate the crystal structure (lattice parameters, angles, and fractional coordinates). It mirrors knc6/diffractgpt_jarvis_dft (XRD) and knc6/ramangpt_dft (Raman) so the same fine-tuning recipe transfers.

  • 4,805 crystalline inorganic materials, IR spectra from JARVIS-DFT DFPT (200-bin, 0-2000 cm^-1, Lorentzian-broadened).
  • Split: train 3,844 / val 480 / test 481 (same split as the IR forward model).

Record format (4 fields)

field content
instruction Below is a description of a material.
input formula + space-group number + top-20 IR peaks <cm-1>(<rel intensity>) + a request for the structure
id JARVIS identifier (e.g. JVASP-20901)
output a b c (A) / alpha beta gamma (deg) / one Element x y z line per atom

Example input:

The chemical formula is: BPO4.
The space group number is: 82.
The infrared (IR) spectrum shows main peaks at: 523 cm-1(1.0), 611 cm-1(0.34), ...
Generate atomic structure description with lattice lengths, angles, coordinates and atom types.

The ### Instruction / ### Input / ### Output Alpaca prompt is assembled at training time; see the code repo.

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