instruction stringclasses 1
value | input stringlengths 172 435 | id stringlengths 7 12 | output stringlengths 43 2.84k |
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Below is a description of a material. | The chemical formula is: Ba4CrTe.
The XRD pattern shows main peaks at: 14.9°(0.21), 24.5°(0.16), 28.8°(1.0), 30.1°(0.54), 34.9°(0.12), 38.2°(0.06), 43.1°(0.07), 45.9°(0.35), 50.2°(0.34), 52.7°(0.05), 58.9°(0.13), 59.7°(0.22), 70.3°(0.2), 73.7°(0.05), 81.0°(0.07).
Generate atomic structure description with lattice lengt... | JVASP-64459 | 7.27 7.27 7.27
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Cr 0.250 0.250 0.250
Te 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: V6O7F5.
The XRD pattern shows main peaks at: 26.5°(1.0), 27.8°(0.99), 35.5°(0.94), 38.8°(0.1), 40.2°(0.25), 41.1°(0.22), 42.7°(0.11), 52.9°(0.58), 54.3°(0.52), 57.4°(0.18), 61.6°(0.18), 62.3°(0.07), 68.1°(0.44), 68.9°(0.1).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-42415 | 4.65 5.54 7.61
85 88 87
V 0.533 0.851 0.654
V 0.533 0.495 0.011
V 0.491 0.165 0.340
V 0.989 0.327 0.676
V 0.997 0.662 0.321
V 0.953 0.991 0.995
O 0.302 0.463 0.235
O 0.294 0.138 0.568
O 0.710 0.865 0.430
O 0.700 0.197 0.105
O 0.798 0.038 0.768
O 0.805 0.698 0.098
O 0.693 0.545 0.767
F 0.200 0.297 0.906
F 0.797 0.367 0.... |
Below is a description of a material. | The chemical formula is: FeS.
The XRD pattern shows main peaks at: 31.3°(0.56), 34.5°(0.05), 35.9°(0.39), 44.4°(0.08), 45.5°(0.17), 47.3°(1.0), 51.1°(0.1), 55.7°(0.39), 74.7°(0.07), 76.0°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-85467 | 6.60 6.60 5.19
90 90 120
Fe 0.523 0.477 0.015
Fe 0.953 0.477 0.015
Fe 0.000 0.000 0.450
Fe 0.477 0.523 0.515
Fe 0.523 0.047 0.015
Fe 0.000 0.000 0.950
Fe 0.047 0.523 0.515
Fe 0.477 0.953 0.515
S 0.167 0.334 0.230
S 0.167 0.833 0.230
S 0.833 0.666 0.730
S 0.666 0.833 0.230
S 0.667 0.333 0.291
S 0.334 0.167 0.730
S 0.833... |
Below is a description of a material. | The chemical formula is: EuSbO4.
The XRD pattern shows main peaks at: 23.5°(0.1), 28.1°(0.07), 28.8°(1.0), 29.7°(0.19), 30.8°(0.1), 32.8°(0.17), 35.0°(0.06), 36.2°(0.1), 39.8°(0.05), 43.7°(0.08), 45.6°(0.1), 48.0°(0.14), 49.7°(0.16), 51.1°(0.07), 52.5°(0.06), 54.7°(0.09), 56.2°(0.13), 59.0°(0.08), 59.4°(0.1), 60.6°(0.0... | JVASP-89269 | 5.45 7.62 7.66
98 90 90
Eu 0.774 0.394 0.145
Eu 0.274 0.106 0.855
Eu 0.226 0.606 0.855
Eu 0.726 0.894 0.145
Sb 0.270 0.194 0.337
Sb 0.770 0.306 0.663
Sb 0.730 0.806 0.663
Sb 0.230 0.694 0.337
O 0.981 0.328 0.884
O 0.481 0.172 0.116
O 0.376 0.940 0.332
O 0.876 0.560 0.668
O 0.624 0.060 0.668
O 0.124 0.440 0.332
O 0.405 ... |
Below is a description of a material. | The chemical formula is: Li6MnF8.
The XRD pattern shows main peaks at: 18.8°(0.86), 21.8°(0.26), 31.0°(0.22), 36.5°(0.37), 38.2°(0.18), 44.4°(1.0), 64.6°(0.51), 81.8°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48782 | 5.77 5.77 5.77
60 90 120
Li 0.500 0.000 0.000
Li 0.500 0.500 0.000
Li 0.000 0.000 0.500
Li 0.500 0.500 0.500
Li 0.000 0.500 0.000
Li 0.000 0.500 0.500
Mn 0.000 0.000 0.000
F 0.757 0.000 0.243
F 0.757 0.515 0.243
F 0.243 0.000 0.243
F 0.757 0.000 0.757
F 0.250 0.500 0.250
F 0.750 0.500 0.750
F 0.243 0.000 0.757
F 0.243 ... |
Below is a description of a material. | The chemical formula is: Sm2Ge3.
The XRD pattern shows main peaks at: 23.4°(0.31), 26.3°(0.11), 33.7°(1.0), 41.2°(0.46), 49.0°(0.09), 54.2°(0.26), 56.0°(0.05), 65.9°(0.2), 70.3°(0.24), 75.0°(0.08), 89.3°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107742 | 4.39 4.39 7.44
90 90 120
Sm 0.667 0.333 0.729
Sm 0.667 0.333 0.271
Ge 0.000 0.000 0.000
Ge 0.333 0.667 0.500
Ge 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: Zr3Al3C5.
The XRD pattern shows main peaks at: 6.4°(1.0), 32.3°(0.43), 33.5°(0.4), 54.7°(0.27), 65.0°(0.06), 65.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98097 | 3.35 3.35 27.73
90 90 120
Zr 0.333 0.667 0.905
Zr 0.667 0.333 0.095
Zr 0.000 0.000 1.000
Zr 0.333 0.667 0.595
Zr 0.000 0.000 0.500
Zr 0.667 0.333 0.405
Al 0.000 0.000 0.750
Al 0.333 0.667 0.323
Al 0.667 0.333 0.677
Al 0.667 0.333 0.823
Al 0.000 0.000 0.250
Al 0.333 0.667 0.177
C 0.333 0.667 0.250
C 0.667 0.333 0.950
C ... |
Below is a description of a material. | The chemical formula is: Ba4LaPd.
The XRD pattern shows main peaks at: 15.1°(0.07), 24.8°(0.26), 29.2°(1.0), 30.5°(0.46), 35.4°(0.06), 43.7°(0.1), 46.5°(0.36), 50.9°(0.32), 59.7°(0.14), 60.5°(0.18), 69.2°(0.05), 71.3°(0.24), 74.8°(0.06), 82.2°(0.08).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-64800 | 7.18 7.18 7.18
60 60 60
Ba 0.122 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.122 0.626
Ba 0.626 0.626 0.122
La 0.250 0.250 0.250
Pd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4TiIn.
The XRD pattern shows main peaks at: 15.3°(0.26), 25.1°(0.13), 29.6°(1.0), 30.9°(0.58), 35.9°(0.12), 39.2°(0.08), 44.3°(0.06), 47.1°(0.34), 51.6°(0.34), 54.2°(0.06), 60.6°(0.13), 61.4°(0.24), 72.5°(0.22), 76.0°(0.06), 83.6°(0.07).
Generate atomic structure description with lattice leng... | JVASP-64542 | 7.08 7.08 7.08
60 60 60
Ba 0.126 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.126 0.625
Ba 0.625 0.625 0.126
Ti 0.000 0.000 0.000
In 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Tc.
The XRD pattern shows main peaks at: 40.3°(1.0), 46.9°(0.49), 68.5°(0.31), 82.6°(0.36), 87.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16084 | 2.74 2.74 2.74
59 59 60
Tc 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: HfCl4O16.
The XRD pattern shows main peaks at: 13.7°(1.0), 14.4°(0.43), 14.9°(0.55), 17.2°(0.6), 18.2°(0.88), 21.6°(0.44), 23.7°(0.23), 24.3°(0.52), 25.4°(0.22), 27.4°(0.3), 28.2°(0.11), 29.0°(0.07), 30.0°(0.18), 32.9°(0.18), 33.5°(0.36), 34.4°(0.16), 37.5°(0.18), 38.3°(0.16), 42.3°(0.12), 43.4... | JVASP-97754 | 7.34 7.34 12.95
74 74 63
Hf 0.398 0.354 0.589
Hf 0.354 0.398 0.089
Cl 0.713 0.154 0.421
Cl 0.394 0.987 0.185
Cl 0.766 0.359 -0.006
Cl 0.599 0.040 0.758
Cl 0.359 0.766 0.494
Cl 0.154 0.713 0.921
Cl 0.987 0.394 0.685
Cl 0.040 0.599 0.258
O 0.913 0.814 0.234
O 0.194 0.481 0.951
O 0.565 0.798 0.164
O 0.630 0.433 0.100
O 0.... |
Below is a description of a material. | The chemical formula is: MgVO3.
The XRD pattern shows main peaks at: 17.5°(1.0), 18.8°(0.3), 24.5°(0.08), 25.5°(0.86), 33.5°(0.14), 34.5°(0.13), 35.9°(0.48), 39.5°(0.05), 48.9°(0.38), 51.4°(0.26), 52.3°(0.19), 55.3°(0.08), 56.5°(0.08), 61.5°(0.09), 62.7°(0.09), 65.5°(0.11), 66.0°(0.1), 70.5°(0.06), 73.1°(0.08), 74.2°(0... | JVASP-22559 | 5.34 5.20 5.72
90 117 90
Mg 0.576 0.013 0.152
Mg 0.424 0.513 0.848
V 0.934 0.013 0.867
V 0.066 0.513 0.133
O 0.241 0.263 0.000
O 0.759 0.763 1.000
O 0.759 0.263 0.000
O 0.241 0.763 1.000
O 0.768 0.013 0.537
O 0.232 0.513 0.463 |
Below is a description of a material. | The chemical formula is: Rb2RuO4.
The XRD pattern shows main peaks at: 19.8°(0.17), 23.4°(0.09), 24.3°(0.16), 26.3°(0.2), 27.5°(0.75), 28.3°(1.0), 28.9°(0.61), 31.0°(0.12), 33.0°(0.17), 34.2°(0.1), 37.5°(0.23), 39.7°(0.15), 40.2°(0.31), 44.4°(0.17), 49.6°(0.08), 50.3°(0.11), 50.8°(0.2), 51.6°(0.08), 59.7°(0.13), 60.2°(... | JVASP-98238 | 6.19 8.10 10.97
90 90 90
Rb 0.250 0.491 0.797
Rb 0.250 0.991 0.703
Rb 0.750 0.009 0.297
Rb 0.750 0.509 0.203
Rb 0.750 0.344 0.582
Rb 0.250 0.656 0.418
Rb 0.750 0.844 0.918
Rb 0.250 0.156 0.082
Ru 0.750 0.780 0.578
Ru 0.750 0.280 0.922
Ru 0.250 0.220 0.422
Ru 0.250 0.720 0.078
O 0.515 0.698 0.652
O 0.985 0.698 0.652
O 0... |
Below is a description of a material. | The chemical formula is: TeAuCl7.
The XRD pattern shows main peaks at: 10.0°(0.74), 11.7°(0.24), 14.0°(0.12), 15.2°(1.0), 18.7°(0.33), 20.8°(0.25), 24.2°(0.59), 24.7°(0.14), 25.5°(0.17), 26.5°(0.36), 27.4°(0.23), 28.1°(0.38), 30.2°(0.19), 35.0°(0.33), 37.4°(0.2), 37.9°(0.12), 38.2°(0.19), 50.4°(0.13), 51.8°(0.13), 53.3... | JVASP-5503 | 7.55 7.51 9.06
101 91 87
Te 0.319 0.225 0.775
Te 0.681 0.775 0.225
Au 0.074 0.782 0.553
Au 0.926 0.218 0.447
Cl 0.797 0.676 -0.018
Cl 0.203 0.324 0.018
Cl 0.102 0.907 0.809
Cl 0.898 0.093 0.191
Cl 0.778 0.732 0.576
Cl 0.222 0.268 0.424
Cl 0.952 0.337 0.703
Cl 0.579 0.485 0.231
Cl 0.371 0.838 0.533
Cl 0.629 0.162 0.467
... |
Below is a description of a material. | The chemical formula is: K2O.
The XRD pattern shows main peaks at: 23.6°(0.22), 27.2°(1.0), 30.7°(0.53), 33.7°(0.46), 38.9°(1.0), 41.5°(0.51), 48.3°(0.06), 50.4°(0.15), 52.4°(0.21), 56.2°(0.23), 56.7°(0.11), 58.2°(0.12), 64.0°(0.15), 65.4°(0.1), 70.9°(0.21), 83.9°(0.13).
Generate atomic structure description with latti... | JVASP-43432 | 9.26 9.26 6.50
90 90 90
K 0.750 0.750 0.500
K 0.750 0.750 0.000
K 0.250 0.750 0.000
K 0.000 0.500 0.500
K 0.000 0.500 0.000
K 0.500 0.500 0.250
K 0.750 0.250 0.000
K 0.250 0.250 0.000
K 0.500 0.500 0.750
K 0.750 0.250 0.500
K 0.000 0.000 0.750
K 0.500 0.000 0.500
K 0.000 0.000 0.250
K 0.500 0.000 -0.000
K 0.250 0.750 0... |
Below is a description of a material. | The chemical formula is: ZrBeCd.
The XRD pattern shows main peaks at: 24.1°(1.0), 39.8°(0.91), 47.1°(0.47), 57.6°(0.14), 63.3°(0.2), 72.3°(0.29), 77.4°(0.13), 85.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64955 | 4.53 4.53 4.53
60 60 60
Zr 0.750 0.750 0.750
Be 0.000 0.000 0.000
Cd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: NaBeBr4.
The XRD pattern shows main peaks at: 16.9°(1.0), 32.7°(1.0), 34.2°(0.91), 39.7°(0.37), 43.4°(0.26), 52.3°(0.32), 57.4°(0.34), 60.3°(0.19), 67.6°(0.11), 68.5°(0.35), 72.0°(0.08), 74.6°(0.11), 81.4°(0.19), 85.5°(0.06).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-65071 | 6.42 6.42 6.42
60 60 60
Na 0.250 0.250 0.250
Be 0.000 0.000 0.000
Br 0.124 0.625 0.625
Br 0.625 0.625 0.625
Br 0.625 0.124 0.625
Br 0.625 0.625 0.124 |
Below is a description of a material. | The chemical formula is: Ca5P12Ir19.
The XRD pattern shows main peaks at: 8.0°(0.11), 13.9°(0.22), 21.4°(0.19), 28.1°(0.2), 31.0°(0.23), 36.0°(1.0), 37.0°(0.17), 43.9°(0.13), 45.2°(0.23), 47.1°(0.24), 50.4°(0.05), 54.0°(0.07), 77.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates ... | JVASP-97341 | 12.71 12.71 4.01
90 90 120
Ca 0.000 0.182 0.500
Ca 0.333 0.667 0.000
Ca 0.667 0.333 0.000
Ca 0.182 -0.000 0.500
Ca 0.818 0.818 0.500
P 0.643 0.643 0.000
P 0.000 0.357 0.000
P 0.310 0.485 0.500
P 0.485 0.310 0.500
P 0.515 0.826 0.500
P 0.826 0.515 0.500
P 0.690 0.174 0.500
P 0.357 -0.000 0.000
P -0.000 0.820 0.000
P 0.1... |
Below is a description of a material. | The chemical formula is: Sr.
The XRD pattern shows main peaks at: 26.9°(1.0), 38.4°(0.19), 47.5°(0.41), 55.4°(0.13), 62.6°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14833 | 4.06 4.06 4.06
109 109 109
Sr 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: AlPO4.
The XRD pattern shows main peaks at: 20.9°(0.11), 28.6°(1.0), 30.7°(0.64), 39.3°(0.4), 44.2°(0.35), 45.7°(0.31), 46.4°(0.1), 49.2°(0.09), 58.0°(0.54), 59.2°(0.15), 60.5°(0.34), 64.0°(0.16), 69.2°(0.15), 71.5°(0.08), 75.6°(0.43), 76.5°(0.09), 77.5°(0.07).
Generate atomic structure descrip... | JVASP-85370 | 2.72 4.27 4.27
86 90 90
Al 0.000 0.000 0.000
P 0.500 0.500 0.500
O 0.500 0.212 0.788
O 0.000 0.682 0.682
O 0.500 0.788 0.212
O 0.000 0.318 0.318 |
Below is a description of a material. | The chemical formula is: Li3VCrP4O14.
The XRD pattern shows main peaks at: 13.4°(0.1), 17.2°(1.0), 21.9°(0.24), 22.2°(0.5), 25.5°(0.15), 26.6°(0.3), 29.3°(0.62), 34.7°(0.1), 38.0°(0.09), 38.5°(0.09), 39.6°(0.13), 43.2°(0.13), 48.6°(0.1), 53.1°(0.06), 57.9°(0.06), 58.3°(0.06), 60.8°(0.06).
Generate atomic structure desc... | JVASP-48932 | 4.94 7.01 8.18
90 89 108
Li 0.829 0.342 0.138
Li 0.285 0.092 0.336
Li 0.167 0.662 0.648
V 0.794 0.278 0.507
Cr 0.216 0.727 0.995
P 0.596 0.478 0.823
P 0.797 0.914 0.207
P 0.211 0.082 0.717
P 0.395 0.523 0.316
O 0.197 0.497 0.463
O 0.235 0.512 0.155
O 0.382 0.594 0.823
O 0.614 0.913 0.059
O 0.622 0.746 0.337
O 0.418 0.2... |
Below is a description of a material. | The chemical formula is: Ba2LaGa.
The XRD pattern shows main peaks at: 30.3°(1.0), 43.3°(0.2), 53.7°(0.38), 62.9°(0.13), 71.4°(0.18), 87.3°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64201 | 5.91 5.91 5.91
60 60 60
Ba 0.750 0.750 0.750
Ba 0.250 0.250 0.250
La 0.500 0.500 0.500
Ga 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4ScSi.
The XRD pattern shows main peaks at: 15.4°(0.71), 29.7°(1.0), 31.1°(0.82), 36.0°(0.29), 39.4°(0.21), 47.4°(0.36), 51.9°(0.37), 54.5°(0.15), 60.9°(0.12), 61.7°(0.34), 64.8°(0.08), 67.0°(0.08), 72.9°(0.22), 76.4°(0.06), 84.1°(0.07), 84.8°(0.07), 87.5°(0.05).
Generate atomic structure des... | JVASP-64142 | 7.05 7.05 7.05
60 60 60
Ba 0.122 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.122 0.626
Ba 0.626 0.626 0.122
Sc 0.250 0.250 0.250
Si 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Be2CoTe.
The XRD pattern shows main peaks at: 23.1°(0.08), 27.0°(1.0), 34.7°(0.06), 42.1°(0.69), 43.1°(0.27), 47.2°(0.12), 49.9°(0.21), 57.6°(0.22), 65.8°(0.08), 68.0°(0.14), 71.1°(0.13), 73.2°(0.06), 84.3°(0.08), 86.9°(0.07), 88.3°(0.14).
Generate atomic structure description with lattice leng... | JVASP-64993 | 4.64 4.64 4.64
133 133 67
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Co 0.500 0.500 0.000
Te 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Li5MnO3F.
The XRD pattern shows main peaks at: 19.1°(0.59), 23.4°(1.0), 27.1°(0.4), 33.2°(0.46), 33.7°(0.27), 35.9°(0.35), 43.4°(0.2), 45.6°(0.25), 46.2°(0.11), 55.6°(0.34), 56.3°(0.33).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48169 | 4.65 6.59 6.56
90 89 89
Li 0.965 0.308 0.249
Li 0.985 0.725 0.675
Li 0.958 0.007 0.474
Li 0.468 0.045 0.471
Li 0.515 0.225 0.775
Li 0.479 0.802 0.748
Li 0.535 0.808 0.201
Li 0.542 0.507 0.976
Li 0.032 0.545 0.979
Li 0.021 0.302 0.701
Mn 0.966 0.012 0.966
Mn 0.534 0.512 0.484
O 0.813 0.293 0.973
O 0.745 0.255 0.494
O 0.... |
Below is a description of a material. | The chemical formula is: Zr2BIr6.
The XRD pattern shows main peaks at: 21.8°(0.07), 38.3°(1.0), 44.5°(0.47), 64.8°(0.33), 77.9°(0.38), 82.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90174 | 5.75 5.75 5.75
60 60 60
Zr 0.250 0.250 0.250
Zr 0.750 0.750 0.750
B 0.000 0.000 0.000
Ir 0.742 0.258 0.258
Ir 0.742 0.258 0.742
Ir 0.742 0.742 0.258
Ir 0.258 0.742 0.742
Ir 0.258 0.742 0.258
Ir 0.258 0.258 0.742 |
Below is a description of a material. | The chemical formula is: KNiF3.
The XRD pattern shows main peaks at: 22.3°(0.32), 31.7°(1.0), 39.1°(0.05), 45.5°(0.58), 51.2°(0.13), 56.5°(0.36), 66.3°(0.3), 75.3°(0.14), 84.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22620 | 3.99 3.99 3.99
90 90 90
K 0.000 0.000 0.000
Ni 0.500 0.500 0.500
F 0.000 0.500 0.500
F 0.500 0.000 0.500
F 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: MgBe2Cl.
The XRD pattern shows main peaks at: 12.3°(0.12), 24.7°(0.38), 30.1°(0.47), 39.3°(1.0), 43.0°(0.35), 50.3°(0.2), 50.7°(0.1), 60.1°(0.11), 62.5°(0.11), 68.7°(0.16), 70.9°(0.07), 76.4°(0.25), 84.6°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-65108 | 2.97 2.97 7.20
90 90 90
Mg 0.500 0.500 0.500
Be 0.000 0.000 0.748
Be 0.000 0.000 0.252
Cl 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: NaCaLaF6.
The XRD pattern shows main peaks at: 16.8°(1.0), 23.7°(0.11), 29.2°(1.0), 34.1°(0.19), 38.1°(0.36), 41.9°(0.82), 45.6°(0.12), 48.4°(0.14), 51.6°(0.21), 52.0°(0.76), 60.5°(0.13), 68.7°(0.11), 73.9°(0.13), 84.2°(0.13).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-107784 | 3.76 6.08 6.08
120 90 90
Na 0.980 0.000 0.000
Ca 0.743 0.333 0.667
La 0.260 0.667 0.333
F 0.249 0.087 0.384
F 0.249 0.616 0.703
F 0.249 0.297 0.913
F 0.757 0.920 0.612
F 0.757 0.388 0.308
F 0.757 0.692 0.080 |
Below is a description of a material. | The chemical formula is: K2Ca4Si8O21.
The XRD pattern shows main peaks at: 8.4°(0.16), 18.6°(0.13), 22.1°(0.51), 24.2°(0.14), 25.3°(0.16), 25.7°(0.71), 26.6°(0.11), 27.3°(0.49), 28.5°(1.0), 30.4°(0.24), 31.3°(0.25), 33.2°(0.13), 33.7°(0.41), 34.3°(0.37), 35.7°(0.12), 38.2°(0.24), 43.6°(0.22), 44.4°(0.2), 45.2°(0.26), 4... | JVASP-98451 | 6.82 7.12 11.25
96 105 109
K 0.742 0.712 0.432
K 0.258 0.288 0.568
Ca 0.658 0.784 0.816
Ca 0.342 0.216 0.184
Ca 0.369 0.734 0.040
Ca 0.631 0.266 0.960
Si 0.131 0.529 0.256
Si 0.869 0.471 0.744
Si 0.667 0.202 0.472
Si 0.333 0.798 0.528
Si 0.173 0.904 0.745
Si 0.901 0.758 0.111
Si 0.099 0.242 0.889
Si 0.827 0.096 0.255
O... |
Below is a description of a material. | The chemical formula is: Na6CoO4.
The XRD pattern shows main peaks at: 13.5°(0.6), 20.3°(0.53), 23.4°(0.11), 27.1°(0.11), 31.2°(0.06), 33.5°(0.3), 36.1°(0.15), 38.9°(0.25), 39.4°(1.0), 41.3°(0.42), 44.1°(0.19), 47.9°(0.55), 48.7°(0.2), 52.2°(0.12), 54.7°(0.16), 60.3°(0.1), 63.9°(0.06), 70.2°(0.14), 73.9°(0.12), 80.5°(0... | JVASP-48472 | 7.59 7.59 5.85
90 90 120
Na 0.141 0.283 0.535
Na 0.859 0.717 0.035
Na 0.283 0.141 0.035
Na 0.926 0.463 0.368
Na 0.537 0.074 0.368
Na 0.141 0.859 0.535
Na 0.537 0.463 0.368
Na 0.463 0.926 0.868
Na 0.074 0.537 0.868
Na 0.717 0.859 0.535
Na 0.463 0.537 0.868
Na 0.859 0.141 0.035
Co 0.333 0.667 0.260
Co 0.667 0.333 0.760
O... |
Below is a description of a material. | The chemical formula is: ErH3.
The XRD pattern shows main peaks at: 29.0°(0.23), 29.6°(0.28), 32.6°(1.0), 41.9°(0.18), 51.3°(0.19), 54.5°(0.25), 60.4°(0.24), 62.2°(0.15), 78.1°(0.08), 84.2°(0.09), 84.7°(0.13), 86.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91703 | 3.56 3.56 6.03
90 90 120
Er 0.667 0.333 0.750
Er 0.333 0.667 0.250
H 0.000 0.000 0.500
H 0.000 0.000 0.000
H 0.667 0.333 0.097
H 0.333 0.667 0.903
H 0.333 0.667 0.597
H 0.667 0.333 0.403 |
Below is a description of a material. | The chemical formula is: DyP2Pt8.
The XRD pattern shows main peaks at: 11.8°(0.09), 35.9°(1.0), 36.7°(0.89), 37.8°(0.15), 43.2°(0.12), 44.4°(0.07), 44.9°(0.33), 45.2°(0.27), 48.4°(0.08), 58.7°(0.13), 60.2°(0.08), 65.6°(0.23), 68.1°(0.05), 76.9°(0.16), 77.4°(0.11), 78.4°(0.14).
Generate atomic structure description with... | JVASP-86157 | 4.04 6.35 7.79
83 74 71
Dy 0.500 0.500 0.500
P 0.058 0.173 0.711
P 0.942 0.827 0.289
Pt 0.218 0.148 0.417
Pt 0.823 0.509 0.845
Pt 0.177 0.491 0.155
Pt 0.168 0.817 0.846
Pt 0.475 0.179 0.871
Pt 0.525 0.821 0.129
Pt 0.782 0.852 0.583
Pt 0.832 0.183 0.154 |
Below is a description of a material. | The chemical formula is: Ba4MgSc.
The XRD pattern shows main peaks at: 14.8°(0.7), 28.6°(1.0), 29.9°(0.83), 34.7°(0.33), 37.9°(0.22), 45.6°(0.38), 49.9°(0.4), 52.3°(0.16), 58.5°(0.13), 59.3°(0.37), 62.2°(0.08), 64.3°(0.09), 69.9°(0.23), 73.2°(0.06), 80.4°(0.07), 81.1°(0.08).
Generate atomic structure description with l... | JVASP-64738 | 7.31 7.31 7.31
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Mg 0.250 0.250 0.250
Sc 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CaNi4B.
The XRD pattern shows main peaks at: 20.4°(0.46), 26.0°(0.06), 33.2°(0.29), 35.7°(0.05), 38.1°(0.3), 39.4°(0.34), 41.4°(0.87), 43.5°(0.23), 44.7°(1.0), 49.5°(0.62), 53.4°(0.13), 58.5°(0.19), 70.3°(0.22), 75.5°(0.3), 83.2°(0.23), 88.7°(0.17).
Generate atomic structure description with la... | JVASP-87046 | 5.04 5.04 6.86
90 90 120
Ca 0.000 0.000 0.500
Ca 0.000 0.000 0.000
Ni 0.500 0.500 0.794
Ni 0.000 0.500 0.794
Ni 0.333 0.667 0.500
Ni 0.667 0.333 0.500
Ni 0.500 0.000 0.794
Ni 0.000 0.500 0.206
Ni 0.500 0.500 0.206
Ni 0.500 0.000 0.206
B 0.667 0.333 0.000
B 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: GaS.
The XRD pattern shows main peaks at: 11.4°(0.7), 23.0°(0.67), 28.4°(1.0), 29.0°(0.18), 30.7°(1.0), 33.4°(0.32), 36.9°(0.1), 50.4°(0.69), 51.8°(0.11), 56.1°(0.27), 58.9°(0.13), 60.2°(0.15), 81.1°(0.1), 82.2°(0.12).
Generate atomic structure description with lattice lengths, angles, coordina... | JVASP-22517 | 3.62 3.62 15.46
90 90 120
Ga 0.000 0.000 0.171
Ga 0.000 0.000 0.671
Ga 0.000 0.000 0.329
Ga 0.000 0.000 0.829
S 0.667 0.333 0.101
S 0.333 0.667 0.601
S 0.667 0.333 0.399
S 0.333 0.667 0.899 |
Below is a description of a material. | The chemical formula is: CaBePO4F.
The XRD pattern shows main peaks at: 14.7°(0.32), 23.1°(0.21), 24.0°(0.21), 26.5°(0.54), 28.4°(1.0), 29.0°(0.84), 29.6°(0.27), 29.9°(0.64), 31.2°(0.53), 35.8°(0.29), 38.7°(0.24), 39.7°(0.29), 39.9°(0.29), 40.7°(0.64), 41.3°(0.5), 42.0°(0.24), 46.1°(0.24), 51.2°(0.24), 55.8°(0.34), 56.... | JVASP-97929 | 4.74 7.70 9.77
90 91 90
Ca 0.005 0.888 0.670
Ca 0.995 0.112 0.330
Ca 0.005 0.612 0.170
Ca 0.995 0.388 0.830
Be 0.453 0.914 0.161
Be 0.547 0.414 0.339
Be 0.547 0.086 0.839
Be 0.453 0.586 0.661
P 0.476 0.229 0.581
P 0.524 0.729 0.919
P 0.476 0.271 0.081
P 0.524 0.771 0.419
O 0.337 0.109 0.147
O 0.315 0.845 0.306
O 0.685 ... |
Below is a description of a material. | The chemical formula is: Ba4CaOs.
The XRD pattern shows main peaks at: 15.7°(0.21), 18.2°(0.07), 25.8°(0.23), 30.3°(1.0), 31.7°(0.49), 36.8°(0.08), 41.3°(0.06), 45.5°(0.1), 48.4°(0.39), 53.0°(0.33), 62.3°(0.14), 63.1°(0.2), 74.6°(0.25), 78.3°(0.05), 86.2°(0.08).
Generate atomic structure description with lattice length... | JVASP-64016 | 6.91 6.91 6.91
60 60 60
Ba 0.119 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.119 0.627
Ba 0.627 0.627 0.119
Ca 0.250 0.250 0.250
Os 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Nd7S6Cl9.
The XRD pattern shows main peaks at: 13.2°(0.09), 18.5°(0.07), 22.4°(1.0), 25.5°(0.14), 26.6°(0.06), 32.4°(0.3), 37.2°(0.2), 41.1°(0.12), 43.1°(0.09), 44.6°(0.15), 48.4°(0.06), 58.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97440 | 6.69 6.99 24.41
97 90 90
Nd 0.287 0.250 0.000
Nd 0.696 0.379 0.143
Nd 0.719 0.508 0.423
Nd 0.304 0.879 0.143
Nd 0.281 0.008 0.423
Nd 0.304 0.138 0.715
Nd 0.696 0.638 0.715
Nd 0.696 0.862 0.285
Nd 0.304 0.362 0.285
Nd 0.304 0.621 0.857
Nd 0.713 0.750 0.000
Nd 0.281 0.492 0.577
Nd 0.696 0.121 0.857
Nd 0.719 0.992 0.577
S... |
Below is a description of a material. | The chemical formula is: SiO2.
The XRD pattern shows main peaks at: 13.3°(0.95), 18.8°(0.31), 21.2°(1.0), 21.6°(0.29), 23.6°(0.57), 25.1°(0.07), 26.7°(0.11), 29.9°(0.4), 31.8°(0.07), 34.4°(0.08), 37.4°(0.22), 38.1°(0.14), 42.8°(0.07), 44.4°(0.11), 58.5°(0.09), 59.4°(0.07), 59.9°(0.07), 70.5°(0.06), 76.7°(0.06).
Generat... | JVASP-97862 | 8.37 9.43 9.46
90 90 90
Si 0.313 0.192 0.100
Si 0.187 0.899 0.192
Si 0.687 0.692 0.400
Si 0.313 0.692 0.400
Si 0.813 0.399 0.308
Si 0.687 0.808 0.900
Si 0.813 0.601 0.692
Si 0.813 0.899 0.192
Si 0.687 0.192 0.100
Si 0.687 0.308 0.600
Si 0.813 0.101 0.808
Si 0.187 0.601 0.692
Si 0.313 0.808 0.900
Si 0.313 0.308 0.600
Si... |
Below is a description of a material. | The chemical formula is: FeSe2NCl6.
The XRD pattern shows main peaks at: 17.8°(0.31), 18.8°(0.35), 20.0°(0.47), 21.5°(0.14), 22.0°(0.37), 23.4°(0.49), 25.3°(0.37), 25.9°(0.17), 29.3°(1.0), 29.6°(0.73), 30.2°(0.52), 31.0°(0.35), 33.3°(0.35), 34.5°(0.3), 36.6°(0.35), 41.6°(0.15), 42.7°(0.18), 46.1°(0.22), 52.1°(0.39), 54... | JVASP-98812 | 9.51 10.11 11.40
90 90 111
Fe 0.328 0.012 0.806
Fe 0.328 0.512 0.694
Fe 0.672 0.488 0.306
Fe 0.672 0.988 0.194
Se 0.720 0.369 0.678
Se 0.280 0.631 0.322
Se 0.780 0.445 0.959
Se 0.720 0.869 0.822
Se 0.780 0.945 0.541
Se 0.220 0.055 0.459
Se 0.280 0.131 0.178
Se 0.220 0.555 0.041
N 0.719 0.858 0.671
N 0.719 0.358 0.829
N... |
Below is a description of a material. | The chemical formula is: Cd2RuC6N6.
The XRD pattern shows main peaks at: 13.3°(0.12), 20.9°(1.0), 26.7°(0.08), 28.0°(0.32), 31.1°(0.17), 35.2°(0.19), 39.1°(0.5), 43.9°(0.09), 45.6°(0.2), 49.6°(0.14), 52.9°(0.09), 57.2°(0.09), 60.9°(0.1), 62.3°(0.09), 62.9°(0.09), 64.9°(0.09), 85.8°(0.08).
Generate atomic structure desc... | JVASP-86104 | 6.37 6.37 6.67
90 90 120
Cd 0.667 0.333 0.500
Cd 0.333 0.667 0.500
Ru 0.000 0.000 0.000
C 0.250 0.000 0.183
C 0.000 0.750 0.817
C 0.750 0.750 0.183
C 0.750 1.000 0.817
C 1.000 0.250 0.183
C 0.250 0.250 0.817
N 0.386 0.386 0.696
N 1.000 0.386 0.304
N 0.614 0.614 0.304
N 0.386 0.000 0.304
N 0.000 0.614 0.696
N 0.614 1.00... |
Below is a description of a material. | The chemical formula is: LiVC2O6.
The XRD pattern shows main peaks at: 16.7°(0.56), 23.0°(0.68), 31.8°(1.0), 33.8°(0.14), 36.1°(0.09), 39.1°(0.41), 42.8°(0.18), 47.0°(0.13), 51.3°(0.22), 52.6°(0.49), 54.3°(0.08), 70.9°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-47967 | 4.61 5.94 4.61
112 60 112
Li 0.500 0.500 0.500
V 0.000 0.000 0.000
C 0.254 0.762 0.254
C 0.746 0.238 0.746
O 0.014 0.240 0.772
O 0.546 0.760 0.228
O 0.228 0.760 0.986
O 0.454 0.240 0.014
O 0.986 0.760 0.546
O 0.772 0.240 0.454 |
Below is a description of a material. | The chemical formula is: Fe.
The XRD pattern shows main peaks at: 45.4°(1.0), 66.1°(0.13), 83.9°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14619 | 2.45 2.45 2.45
109 109 109
Fe 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TiTlPS5.
The XRD pattern shows main peaks at: 10.2°(0.88), 14.2°(0.38), 16.3°(0.65), 18.7°(0.45), 19.6°(0.34), 20.0°(0.26), 20.5°(0.72), 22.2°(0.4), 24.2°(0.38), 25.2°(0.5), 26.6°(0.52), 27.6°(0.39), 28.4°(0.69), 28.7°(0.51), 29.3°(0.36), 31.1°(0.38), 31.9°(0.68), 32.8°(1.0), 38.3°(0.28), 51.3°... | JVASP-85928 | 6.30 7.08 9.11
106 97 91
Ti 0.502 0.277 0.001
Ti 0.498 0.723 0.999
Tl 0.725 0.685 0.451
Tl 0.275 0.315 0.549
P 0.277 0.895 0.729
P 0.723 0.105 0.271
S 0.156 0.693 0.826
S 0.332 0.544 0.132
S 0.397 0.062 0.175
S 0.603 0.938 0.825
S 0.159 0.164 0.831
S 0.773 0.188 0.502
S 0.668 0.456 0.868
S 0.227 0.812 0.498
S 0.841 0.8... |
Below is a description of a material. | The chemical formula is: VSe.
The XRD pattern shows main peaks at: 31.5°(1.0), 41.5°(0.79), 48.5°(0.5), 54.8°(0.19), 59.0°(0.16), 63.5°(0.07), 65.7°(0.18), 76.2°(0.08), 79.8°(0.14), 83.8°(0.19), 85.8°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18513 | 3.75 3.75 5.86
90 90 120
V 0.000 0.000 0.000
V 0.000 0.000 0.500
Se 0.333 0.667 0.250
Se 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: LiMg3.
The XRD pattern shows main peaks at: 21.9°(0.16), 25.4°(0.08), 36.2°(1.0), 42.8°(0.07), 52.2°(0.11), 65.2°(0.27), 76.8°(0.08), 88.2°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90585 | 4.95 4.95 7.04
90 90 90
Li 0.000 0.000 0.000
Li 0.500 0.500 0.500
Mg 0.500 0.500 0.000
Mg 0.500 0.000 0.250
Mg 0.000 0.500 0.250
Mg 0.000 0.000 0.500
Mg 0.000 0.500 0.750
Mg 0.500 0.000 0.750 |
Below is a description of a material. | The chemical formula is: Li4Co3O3F4.
The XRD pattern shows main peaks at: 6.0°(1.0), 34.5°(0.09), 41.6°(0.07), 44.2°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48390 | 2.90 2.90 14.88
95 95 90
Li 0.219 0.219 0.439
Li 0.788 0.788 0.576
Li 0.355 0.355 0.710
Li 0.923 0.923 0.847
Co 0.498 0.498 0.997
Co 0.071 0.071 0.143
Co 0.644 0.644 0.289
O 0.995 0.995 0.991
O 0.571 0.571 0.143
O 0.147 0.147 0.295
F 0.721 0.721 0.442
F 0.288 0.288 0.575
F 0.855 0.855 0.710
F 0.422 0.422 0.844 |
Below is a description of a material. | The chemical formula is: LiV2F7.
The XRD pattern shows main peaks at: 14.2°(0.84), 21.2°(0.41), 24.7°(1.0), 26.4°(0.94), 28.6°(0.15), 30.7°(0.38), 31.4°(0.13), 34.6°(0.28), 41.3°(0.1), 43.4°(0.37), 44.8°(0.2), 46.4°(0.32), 47.4°(0.16), 52.0°(0.12), 53.0°(0.12), 55.0°(0.1), 55.5°(0.19), 58.4°(0.11), 65.3°(0.15), 67.4°(0... | JVASP-43529 | 7.24 7.50 5.16
74 90 61
Li 0.491 -0.000 0.250
Li 0.509 0.000 0.750
V 0.341 0.671 0.733
V 0.988 0.671 0.233
V 0.659 0.329 0.267
V 0.012 0.329 0.767
F 0.851 0.228 0.013
F 0.921 0.228 0.513
F 0.421 0.386 0.004
F 0.193 0.386 0.504
F -0.000 0.500 0.000
F 0.500 0.500 0.500
F 0.149 0.772 0.987
F 0.579 0.614 -0.004
F 0.633 0.0... |
Below is a description of a material. | The chemical formula is: Li4Fe5O10.
The XRD pattern shows main peaks at: 13.0°(0.64), 18.8°(1.0), 23.6°(0.23), 27.6°(0.33), 31.1°(0.11), 33.8°(0.07), 37.1°(0.24), 38.2°(0.11), 38.7°(0.22), 44.7°(0.62), 45.1°(0.55), 59.2°(0.05), 64.8°(0.19), 65.8°(0.29), 81.8°(0.06), 83.0°(0.07).
Generate atomic structure description wi... | JVASP-47769 | 4.91 4.99 7.53
71 70 80
Li 0.227 0.497 0.566
Li 0.502 0.013 0.494
Li 0.603 0.510 0.786
Li 0.789 0.500 0.408
Fe 0.112 0.996 0.307
Fe -0.007 0.509 0.010
Fe 0.689 -0.002 0.107
Fe 0.301 0.998 0.898
Fe 0.898 0.001 0.693
O 0.652 0.778 0.940
O 0.776 0.224 0.241
O 0.552 0.225 0.667
O 0.452 0.780 0.336
O 0.040 0.783 0.146
O 0.3... |
Below is a description of a material. | The chemical formula is: Be2TcSb.
The XRD pattern shows main peaks at: 26.9°(1.0), 41.5°(0.97), 44.2°(0.18), 50.2°(0.21), 57.9°(0.25), 62.1°(0.1), 67.0°(0.15), 69.1°(0.18), 73.8°(0.08), 79.5°(0.12), 83.9°(0.08), 88.4°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64915 | 4.84 4.84 4.84
135 135 64
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Tc 0.750 0.250 0.500
Sb 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Ba4LaZr.
The XRD pattern shows main peaks at: 14.9°(0.09), 24.5°(0.22), 28.8°(1.0), 30.1°(0.46), 34.9°(0.07), 43.1°(0.1), 45.8°(0.35), 50.2°(0.32), 58.9°(0.12), 59.6°(0.19), 70.3°(0.23), 73.7°(0.05), 80.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64332 | 7.27 7.27 7.27
60 60 60
Ba 0.118 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.118 0.627
Ba 0.627 0.627 0.118
La 0.250 0.250 0.250
Zr 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4YCu3O9.
The XRD pattern shows main peaks at: 21.9°(0.05), 31.1°(1.0), 38.3°(0.08), 44.6°(0.25), 55.3°(0.37), 64.8°(0.16), 82.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-88716 | 8.13 8.13 8.13
90 90 90
Ba 0.750 0.250 0.250
Ba 0.250 0.250 0.750
Ba 0.250 0.750 0.250
Ba 0.750 0.750 0.750
Ba 0.250 0.750 0.750
Ba 0.750 0.750 0.250
Ba 0.750 0.250 0.750
Ba 0.250 0.250 0.250
Y 0.000 0.000 0.000
Y 0.500 0.500 0.500
Cu 0.000 0.500 0.500
Cu 0.500 0.500 0.000
Cu 0.500 0.000 0.500
Cu 0.000 0.000 0.500
Cu 0... |
Below is a description of a material. | The chemical formula is: Ba4SrPt.
The XRD pattern shows main peaks at: 15.1°(0.09), 24.8°(0.27), 29.1°(1.0), 30.5°(0.38), 43.6°(0.13), 46.4°(0.39), 50.8°(0.33), 57.3°(0.06), 59.6°(0.13), 60.4°(0.17), 69.1°(0.06), 71.2°(0.22), 74.7°(0.05), 82.1°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64263 | 7.19 7.19 7.19
60 60 60
Ba 0.133 0.622 0.622
Ba 0.622 0.622 0.622
Ba 0.622 0.133 0.622
Ba 0.622 0.622 0.133
Sr 0.000 0.000 0.000
Pt 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Mg3P2H16O16.
The XRD pattern shows main peaks at: 11.3°(0.26), 13.5°(1.0), 18.3°(0.07), 20.6°(0.16), 22.8°(0.08), 28.3°(0.24), 30.3°(0.38), 33.4°(0.28), 33.8°(0.29), 36.0°(0.4), 37.2°(0.2), 41.2°(0.19), 48.5°(0.08), 55.6°(0.09), 56.1°(0.09), 56.5°(0.08), 63.2°(0.07).
Generate atomic structure d... | JVASP-29231 | 4.67 8.27 8.27
105 99 99
Mg -0.000 0.387 0.613
Mg 0.000 0.613 0.387
Mg 0.000 0.000 0.000
P 0.385 0.314 0.314
P 0.615 0.686 0.686
H 0.490 0.828 0.430
H 0.490 0.430 0.828
H 0.636 0.208 0.043
H 0.364 0.957 0.792
H 0.364 0.792 0.957
H 0.718 0.178 0.749
H 0.960 0.318 0.061
H 0.040 0.939 0.682
H 0.040 0.682 0.939
H 0.960 0.0... |
Below is a description of a material. | The chemical formula is: Ba4MgP.
The XRD pattern shows main peaks at: 15.4°(0.84), 29.7°(1.0), 31.1°(0.81), 36.0°(0.35), 39.4°(0.24), 47.4°(0.32), 51.8°(0.34), 54.4°(0.19), 60.9°(0.13), 61.7°(0.36), 64.7°(0.08), 67.0°(0.11), 72.8°(0.22), 76.4°(0.06), 84.0°(0.07), 84.7°(0.08), 87.5°(0.05), 89.5°(0.05).
Generate atomic s... | JVASP-64683 | 7.05 7.05 7.05
60 60 60
Ba 0.120 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.120 0.627
Ba 0.627 0.627 0.120
Mg 0.250 0.250 0.250
P 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4SbSe.
The XRD pattern shows main peaks at: 15.7°(0.15), 25.8°(0.19), 30.4°(1.0), 31.8°(0.48), 36.8°(0.09), 45.5°(0.08), 48.5°(0.35), 53.1°(0.33), 62.4°(0.13), 63.2°(0.21), 74.7°(0.23), 78.4°(0.05), 86.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-63925 | 6.90 6.90 6.90
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Sb 0.250 0.250 0.250
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaNaCd.
The XRD pattern shows main peaks at: 18.8°(0.78), 30.9°(1.0), 36.4°(0.44), 44.3°(0.18), 48.5°(0.19), 55.0°(0.37), 58.6°(0.14), 64.4°(0.11), 67.8°(0.13), 73.2°(0.14), 76.3°(0.05), 84.6°(0.08), 89.7°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64056 | 5.79 5.79 5.79
60 60 60
Ba 0.750 0.750 0.750
Na 0.500 0.500 0.500
Cd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Na3YCl6.
The XRD pattern shows main peaks at: 15.4°(0.75), 17.5°(0.58), 24.0°(0.25), 28.0°(0.17), 29.3°(1.0), 35.4°(0.3), 38.3°(0.14), 38.7°(0.82), 44.1°(0.13), 45.0°(0.52), 46.6°(0.15), 51.1°(0.17), 59.2°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-53444 | 7.43 7.43 7.43
55 55 55
Na 0.197 0.197 0.197
Na 0.500 0.500 0.500
Na 0.803 0.803 0.803
Y 0.000 0.000 0.000
Cl 0.107 0.376 0.772
Cl 0.376 0.772 0.107
Cl 0.772 0.107 0.376
Cl 0.228 0.893 0.624
Cl 0.624 0.228 0.893
Cl 0.893 0.624 0.228 |
Below is a description of a material. | The chemical formula is: ScBeIn4.
The XRD pattern shows main peaks at: 18.4°(0.9), 35.6°(1.0), 37.2°(0.96), 43.2°(0.37), 47.3°(0.26), 57.2°(0.32), 62.8°(0.35), 66.0°(0.19), 74.3°(0.11), 75.3°(0.34), 79.3°(0.08), 82.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65031 | 5.92 5.92 5.92
60 60 60
Sc 0.250 0.250 0.250
Be 0.000 0.000 0.000
In 0.124 0.625 0.625
In 0.625 0.625 0.625
In 0.625 0.124 0.625
In 0.625 0.625 0.124 |
Below is a description of a material. | The chemical formula is: Ba4SrIr.
The XRD pattern shows main peaks at: 15.4°(0.09), 25.3°(0.27), 29.8°(1.0), 31.1°(0.37), 44.6°(0.12), 47.5°(0.37), 52.0°(0.31), 58.7°(0.05), 61.1°(0.13), 61.9°(0.15), 70.9°(0.06), 73.1°(0.21), 76.6°(0.05), 84.3°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64610 | 7.04 7.04 7.04
60 60 60
Ba 0.133 0.622 0.622
Ba 0.622 0.622 0.622
Ba 0.622 0.133 0.622
Ba 0.622 0.622 0.133
Sr 0.000 0.000 0.000
Ir 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: KBa4Ru.
The XRD pattern shows main peaks at: 15.0°(0.32), 24.6°(0.11), 28.9°(1.0), 30.2°(0.62), 35.0°(0.16), 38.3°(0.09), 46.0°(0.36), 50.4°(0.31), 52.8°(0.08), 59.1°(0.13), 59.8°(0.23), 70.6°(0.22), 74.0°(0.05), 81.3°(0.07), 81.9°(0.05).
Generate atomic structure description with lattice lengt... | JVASP-64390 | 7.25 7.25 7.25
60 60 60
K 0.250 0.250 0.250
Ba 0.118 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.118 0.627
Ba 0.627 0.627 0.118
Ru 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SnPd2.
The XRD pattern shows main peaks at: 33.7°(0.11), 36.2°(0.19), 37.4°(0.66), 38.1°(0.24), 38.7°(1.0), 39.0°(0.72), 41.4°(0.54), 41.9°(0.3), 45.6°(0.26), 50.4°(0.08), 54.7°(0.08), 56.1°(0.11), 57.5°(0.15), 63.3°(0.18), 65.9°(0.11), 70.9°(0.08), 72.9°(0.19), 73.7°(0.15), 79.7°(0.08), 80.8°(... | JVASP-85862 | 4.37 5.76 8.25
90 90 90
Sn 0.750 0.795 0.112
Sn 0.750 0.295 0.388
Sn 0.250 0.205 0.888
Sn 0.250 0.705 0.612
Pd 0.750 0.450 0.708
Pd 0.750 0.950 0.792
Pd 0.250 0.550 0.292
Pd 0.250 0.050 0.208
Pd 0.750 0.329 0.061
Pd 0.750 0.829 0.439
Pd 0.250 0.671 0.939
Pd 0.250 0.171 0.561 |
Below is a description of a material. | The chemical formula is: Ba4TaCu.
The XRD pattern shows main peaks at: 15.7°(0.11), 18.1°(0.05), 25.7°(0.23), 30.3°(1.0), 31.7°(0.4), 36.7°(0.06), 45.4°(0.1), 48.3°(0.38), 52.9°(0.32), 62.2°(0.12), 63.0°(0.17), 72.2°(0.05), 74.4°(0.23), 78.1°(0.05), 86.0°(0.07).
Generate atomic structure description with lattice length... | JVASP-64104 | 6.92 6.92 6.92
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Ta 0.000 0.000 0.000
Cu 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: TiNi.
The XRD pattern shows main peaks at: 42.6°(1.0), 61.8°(0.15), 78.0°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14790 | 3.00 3.00 3.00
90 90 90
Ti 0.500 0.500 0.500
Ni 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ti2CS.
The XRD pattern shows main peaks at: 32.2°(0.25), 33.2°(0.06), 40.4°(1.0), 45.9°(0.06), 57.4°(0.27), 72.5°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15261 | 3.21 3.21 11.26
90 90 120
Ti 0.333 0.667 0.401
Ti 0.667 0.333 0.901
Ti 0.667 0.333 0.599
Ti 0.333 0.667 0.099
C 0.000 0.000 0.500
C 0.000 0.000 0.000
S 0.667 0.333 0.250
S 0.333 0.667 0.750 |
Below is a description of a material. | The chemical formula is: BaBi4Br2O6.
The XRD pattern shows main peaks at: 5.4°(0.1), 16.3°(0.06), 22.2°(0.1), 23.6°(0.1), 27.3°(0.07), 29.3°(1.0), 31.4°(0.46), 33.2°(0.14), 42.1°(0.14), 45.0°(0.24), 54.6°(0.35), 65.6°(0.07), 73.4°(0.08), 74.5°(0.09).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-86579 | 4.03 4.03 16.56
96 96 90
Ba 0.500 0.500 0.000
Bi 0.086 0.086 0.172
Bi 0.914 0.914 0.828
Bi 0.788 0.788 0.575
Bi 0.212 0.212 0.425
Br 0.336 0.336 0.672
Br 0.664 0.664 0.328
O 0.943 0.443 0.887
O 0.057 0.557 0.113
O 0.557 0.057 0.113
O 0.443 0.943 0.887
O 0.250 0.750 0.500
O 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: TiFeCoSb.
The XRD pattern shows main peaks at: 25.4°(0.18), 42.1°(1.0), 49.8°(0.09), 61.0°(0.17), 76.9°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37034 | 4.30 4.30 4.30
60 60 60
Ti 0.500 0.500 0.500
Fe 0.750 0.750 0.750
Co 0.250 0.250 0.250
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Tl3SiTe3.
The XRD pattern shows main peaks at: 16.9°(0.08), 21.5°(0.14), 23.5°(0.12), 24.4°(0.17), 24.9°(0.07), 26.1°(0.39), 27.1°(0.33), 28.2°(0.24), 29.2°(1.0), 29.8°(0.39), 30.1°(0.27), 30.7°(0.55), 31.7°(0.16), 33.2°(0.18), 34.1°(0.09), 35.1°(0.07), 37.2°(0.16), 38.8°(0.15), 42.7°(0.07), 58... | JVASP-98092 | 9.55 9.79 10.59
89 83 79
Tl 0.098 0.962 0.646
Tl 0.487 0.619 0.645
Tl 0.196 0.151 0.158
Tl 0.642 0.221 0.916
Tl 0.804 0.849 0.842
Tl 0.683 0.712 0.239
Tl 0.098 0.569 0.345
Tl 0.358 0.779 0.084
Tl 0.317 0.288 0.761
Tl 0.902 0.431 0.655
Tl 0.513 0.381 0.355
Tl 0.902 0.038 0.354
Si 0.575 0.982 0.582
Si 0.425 0.018 0.418
S... |
Below is a description of a material. | The chemical formula is: CdIn2Se4.
The XRD pattern shows main peaks at: 26.2°(1.0), 27.1°(0.09), 43.4°(0.46), 43.8°(0.22), 51.0°(0.15), 51.7°(0.24), 63.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22645 | 5.85 5.85 7.25
113 113 90
Cd 0.500 0.500 0.000
In 0.250 0.750 0.500
In 0.750 0.250 0.500
Se 0.335 0.335 0.229
Se 0.665 0.106 0.771
Se 0.894 0.894 0.229
Se 0.106 0.665 0.771 |
Below is a description of a material. | The chemical formula is: BeRePb4.
The XRD pattern shows main peaks at: 17.4°(0.53), 20.1°(0.09), 28.6°(0.1), 33.7°(1.0), 35.2°(0.75), 40.9°(0.2), 44.7°(0.15), 53.9°(0.37), 59.2°(0.36), 62.2°(0.12), 69.8°(0.14), 70.7°(0.27), 74.4°(0.05), 77.1°(0.07), 84.2°(0.27), 88.6°(0.06).
Generate atomic structure description with l... | JVASP-65066 | 6.25 6.25 6.25
60 60 60
Be 0.000 0.000 0.000
Re 0.250 0.250 0.250
Pb 0.126 0.625 0.625
Pb 0.625 0.625 0.625
Pb 0.625 0.126 0.625
Pb 0.625 0.625 0.126 |
Below is a description of a material. | The chemical formula is: Nd3CuGeS7.
The XRD pattern shows main peaks at: 10.0°(0.11), 18.2°(0.15), 20.1°(0.16), 23.2°(0.26), 25.3°(1.0), 26.8°(0.22), 30.6°(0.25), 32.2°(0.19), 34.1°(0.16), 35.3°(0.45), 36.8°(0.47), 40.0°(0.28), 41.0°(0.34), 43.9°(0.06), 47.3°(0.23), 48.5°(0.22), 49.9°(0.2), 51.2°(0.14), 60.7°(0.11), 63... | JVASP-97625 | 10.18 10.18 5.85
90 90 120
Nd 0.228 0.871 0.751
Nd 0.357 0.228 0.251
Nd 0.772 0.129 0.251
Nd 0.129 0.357 0.751
Nd 0.871 0.643 0.251
Nd 0.643 0.772 0.751
Cu 0.000 0.000 0.220
Cu 0.000 0.000 0.720
Ge 0.667 0.333 0.832
Ge 0.333 0.667 0.332
S 0.093 0.255 0.232
S 0.582 0.480 0.987
S 0.520 0.102 0.987
S 0.418 0.520 0.487
S 0... |
Below is a description of a material. | The chemical formula is: Ti2GaCo.
The XRD pattern shows main peaks at: 42.0°(1.0), 60.8°(0.15), 76.7°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37050 | 4.31 4.31 4.31
60 60 60
Ti 0.000 0.000 0.000
Ti 0.750 0.750 0.750
Ga 0.250 0.250 0.250
Co 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ti3In.
The XRD pattern shows main peaks at: 23.3°(0.18), 27.0°(0.1), 38.5°(1.0), 45.5°(0.09), 55.6°(0.16), 69.7°(0.32), 82.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37036 | 4.67 4.67 4.67
60 60 60
Ti 0.000 0.000 0.000
Ti 0.500 0.500 0.500
Ti 0.750 0.750 0.750
In 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: MnGaFeCo.
The XRD pattern shows main peaks at: 45.0°(1.0), 65.6°(0.14), 83.1°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37190 | 4.03 4.03 4.03
60 60 60
Mn 0.500 0.500 0.500
Ga 0.000 0.000 0.000
Fe 0.750 0.750 0.750
Co 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: TmUTc2.
The XRD pattern shows main peaks at: 26.4°(0.13), 37.7°(1.0), 54.4°(0.18), 61.5°(0.06), 68.1°(0.37), 80.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41448 | 4.77 4.77 4.77
59 59 59
Tm 0.250 0.250 0.250
U 0.750 0.750 0.750
Tc 0.500 0.500 0.500
Tc 1.000 1.000 1.000 |
Below is a description of a material. | The chemical formula is: P.
The XRD pattern shows main peaks at: 16.5°(0.35), 26.0°(0.53), 33.4°(0.38), 34.5°(1.0), 39.2°(0.06), 40.4°(0.09), 42.2°(0.1), 49.8°(0.18), 51.1°(0.1), 53.4°(0.05), 54.9°(0.51), 55.8°(0.33), 61.8°(0.08), 65.0°(0.14), 65.9°(0.1), 78.4°(0.06), 81.5°(0.11).
Generate atomic structure description ... | JVASP-26 | 5.61 5.61 4.47
90 90 34
P 0.101 0.101 0.082
P 0.601 0.601 0.418
P 0.399 0.399 0.582
P 0.899 0.899 0.918 |
Below is a description of a material. | The chemical formula is: SrAlO3.
The XRD pattern shows main peaks at: 23.3°(0.23), 33.1°(1.0), 40.9°(0.47), 47.6°(0.47), 53.6°(0.12), 59.2°(0.42), 69.5°(0.27), 74.4°(0.06), 79.2°(0.18), 83.9°(0.13), 88.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37314 | 3.82 3.82 3.82
90 90 90
Sr 0.000 0.000 0.000
Al 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: HgC2Se2N2.
The XRD pattern shows main peaks at: 7.7°(0.26), 14.4°(0.65), 15.4°(0.76), 20.7°(1.0), 22.3°(0.63), 26.0°(0.52), 26.5°(0.4), 26.8°(0.9), 29.0°(0.32), 31.4°(0.74), 32.4°(0.31), 34.3°(0.34), 34.9°(0.52), 36.6°(0.23), 37.1°(0.36), 43.8°(0.24), 45.1°(0.28), 46.7°(0.2), 50.2°(0.18), 53.6°... | JVASP-86900 | 4.25 6.17 11.54
92 89 90
Hg 0.500 0.000 0.500
Hg 0.000 0.000 0.000
C 0.215 0.449 0.628
C 0.785 0.551 0.372
C 0.645 0.837 0.843
C 0.855 0.837 0.343
Se 0.355 0.163 0.157
Se 0.145 0.163 0.657
Se 0.285 0.449 0.128
Se 0.715 0.551 0.872
N 0.750 0.365 0.883
N 0.250 0.635 0.117
N 0.750 0.365 0.383
N 0.250 0.635 0.617 |
Below is a description of a material. | The chemical formula is: SrRuO3.
The XRD pattern shows main peaks at: 32.0°(1.0), 45.9°(0.33), 57.1°(0.35), 66.9°(0.19), 76.1°(0.11), 85.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-87209 | 5.59 5.59 7.91
90 90 90
Sr 0.000 0.000 0.250
Sr 0.500 0.500 0.250
Sr 0.500 0.500 0.750
Sr 0.000 0.000 0.750
Ru 0.000 0.500 0.500
Ru 0.500 0.000 0.500
Ru 0.000 0.500 0.000
Ru 0.500 0.000 0.000
O 0.250 0.750 0.500
O 0.750 0.750 0.000
O 0.500 0.000 0.250
O 0.250 0.750 0.000
O 0.750 0.750 0.500
O 0.250 0.250 0.000
O 0.750 ... |
Below is a description of a material. | The chemical formula is: CdP2H4O4.
The XRD pattern shows main peaks at: 12.0°(1.0), 17.1°(0.07), 21.3°(0.21), 23.0°(0.06), 24.2°(0.26), 26.0°(0.62), 28.1°(0.39), 30.0°(0.23), 32.4°(0.07), 33.0°(0.14), 34.7°(0.15), 35.4°(0.08), 36.5°(0.12), 39.8°(0.07), 40.4°(0.07), 41.5°(0.16), 45.1°(0.07), 46.0°(0.12), 49.4°(0.13), 53... | JVASP-29226 | 5.53 6.49 8.03
101 110 90
Cd 0.176 0.750 0.000
Cd 0.824 0.250 -0.000
P 0.546 0.773 0.713
P 0.833 0.727 0.287
P 0.454 0.227 0.287
P 0.167 0.273 0.713
H 0.614 0.566 0.659
H 0.078 0.357 0.554
H 0.386 0.434 0.341
H 0.045 0.066 0.659
H 0.477 0.857 0.554
H 0.922 0.643 0.446
H 0.523 0.143 0.446
H 0.955 0.934 0.341
O 0.690 0.2... |
Below is a description of a material. | The chemical formula is: Hf2Ni.
The XRD pattern shows main peaks at: 27.9°(0.07), 34.5°(0.16), 35.8°(1.0), 40.0°(0.15), 44.9°(0.33), 61.5°(0.07), 62.7°(0.22), 69.0°(0.07), 72.5°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86323 | 5.19 5.22 5.22
75 60 60
Hf 0.663 0.174 0.500
Hf 0.837 0.500 0.826
Hf 0.337 0.826 0.500
Hf 0.163 0.500 0.174
Ni 0.750 0.000 0.000
Ni 0.250 0.000 0.000 |
Below is a description of a material. | The chemical formula is: HfSn2.
The XRD pattern shows main peaks at: 32.3°(0.15), 34.4°(1.0), 35.1°(0.34), 40.1°(0.63), 48.4°(0.1), 58.5°(0.22), 59.0°(0.2), 62.9°(0.17), 67.6°(0.16), 70.1°(0.12), 77.7°(0.1), 78.5°(0.22), 88.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and at... | JVASP-89970 | 5.54 5.54 7.68
90 90 120
Hf 0.500 0.000 0.167
Hf 0.500 0.500 0.500
Hf 0.000 0.500 0.833
Sn 0.832 0.663 0.167
Sn 0.832 0.168 0.500
Sn 0.337 0.168 0.833
Sn 0.168 0.337 0.167
Sn 0.168 0.832 0.500
Sn 0.663 0.832 0.833 |
Below is a description of a material. | The chemical formula is: KCoO2.
The XRD pattern shows main peaks at: 11.2°(0.86), 25.9°(0.07), 32.6°(1.0), 33.1°(0.83), 34.0°(0.14), 41.6°(0.21), 47.5°(0.46), 49.0°(0.08), 57.7°(0.18), 58.8°(0.36), 59.7°(0.07), 65.0°(0.1), 68.7°(0.15), 69.5°(0.12), 79.1°(0.1).
Generate atomic structure description with lattice lengths,... | JVASP-91849 | 3.83 3.83 7.91
90 90 90
K 0.750 0.750 0.339
K 0.250 0.250 0.661
Co 0.750 0.750 0.907
Co 0.250 0.250 0.093
O 0.250 0.750 0.000
O 0.750 0.250 0.000
O 0.750 0.750 0.685
O 0.250 0.250 0.315 |
Below is a description of a material. | The chemical formula is: BaB2S3O13.
The XRD pattern shows main peaks at: 10.3°(0.28), 14.4°(0.47), 17.7°(0.1), 21.9°(0.45), 24.0°(0.64), 25.3°(1.0), 26.4°(0.32), 28.9°(0.17), 30.1°(0.52), 30.8°(0.13), 31.4°(0.09), 32.9°(0.15), 33.6°(0.23), 36.1°(0.14), 39.7°(0.09), 40.6°(0.21), 42.2°(0.17), 44.4°(0.11), 44.9°(0.14), 48... | JVASP-98356 | 17.22 12.33 4.44
90 90 90
Ba 0.276 0.750 0.467
Ba 0.776 0.750 0.033
Ba 0.724 0.250 0.533
Ba 0.224 0.250 0.967
B 0.075 0.648 0.429
B 0.575 0.852 0.071
B 0.925 0.148 0.571
B 0.425 0.352 0.929
B 0.425 0.148 0.929
B 0.075 0.852 0.429
B 0.575 0.648 0.071
B 0.925 0.352 0.571
S 0.644 0.560 0.565
S 0.052 0.250 0.360
S 0.552 0.... |
Below is a description of a material. | The chemical formula is: TiSi.
The XRD pattern shows main peaks at: 32.5°(0.1), 33.3°(0.51), 36.8°(1.0), 38.4°(0.69), 41.1°(0.79), 45.1°(0.33), 46.0°(0.77), 50.0°(0.36), 52.0°(0.08), 59.1°(0.21), 61.6°(0.1), 64.7°(0.29), 69.6°(0.18), 70.8°(0.12), 75.7°(0.09), 79.9°(0.09), 81.0°(0.18), 85.0°(0.07), 87.3°(0.12), 87.7°(0.... | JVASP-15734 | 3.65 5.03 6.57
90 90 90
Ti 0.250 0.372 0.676
Ti 0.750 0.628 0.324
Ti 0.750 0.872 0.824
Ti 0.250 0.128 0.176
Si 0.250 0.853 0.545
Si 0.750 0.147 0.455
Si 0.750 0.353 0.955
Si 0.250 0.647 0.045 |
Below is a description of a material. | The chemical formula is: RbCdO3.
The XRD pattern shows main peaks at: 20.3°(0.07), 28.9°(1.0), 41.3°(0.31), 51.2°(0.38), 59.9°(0.21), 67.9°(0.16), 75.4°(0.07), 82.7°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38326 | 4.37 4.37 4.37
90 90 90
Rb 0.000 0.000 0.000
Cd 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: SiPdO3.
The XRD pattern shows main peaks at: 24.8°(0.34), 35.3°(1.0), 43.6°(0.4), 50.8°(0.39), 57.4°(0.14), 63.4°(0.38), 74.7°(0.22), 80.2°(0.07), 85.5°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37208 | 3.59 3.59 3.59
90 90 90
Si 0.500 0.500 0.500
Pd 0.000 0.000 0.000
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: LaAu.
The XRD pattern shows main peaks at: 15.4°(0.14), 23.6°(0.13), 30.0°(1.0), 31.1°(0.39), 36.3°(0.27), 37.5°(0.98), 45.5°(0.3), 49.2°(0.22), 56.1°(0.15), 59.5°(0.12), 60.1°(0.26), 60.9°(0.11), 62.6°(0.14), 64.2°(0.11), 67.2°(0.18), 69.2°(0.16), 73.6°(0.13), 74.5°(0.08), 78.7°(0.13), 85.6°(0... | JVASP-98176 | 3.99 4.84 6.09
90 109 90
La 0.865 0.750 0.730
La 0.135 0.250 0.270
Au 0.590 0.750 0.180
Au 0.410 0.250 0.820 |
Below is a description of a material. | The chemical formula is: Li2VO2F.
The XRD pattern shows main peaks at: 13.6°(0.61), 22.8°(1.0), 26.7°(0.42), 27.5°(0.07), 30.0°(0.79), 32.4°(0.43), 41.7°(0.93), 44.0°(0.8), 46.7°(0.64), 47.5°(0.16), 48.1°(0.2), 50.2°(0.16), 52.2°(0.1), 56.5°(0.21), 62.3°(0.44), 64.4°(0.39), 66.1°(0.39), 67.2°(0.12), 81.3°(0.36).
Genera... | JVASP-48167 | 4.11 3.89 6.81
90 72 90
Li 0.003 0.000 0.994
Li 0.330 0.000 0.339
Li 0.667 0.000 0.667
Li 0.167 0.500 0.667
V 0.498 0.500 0.004
V 0.836 0.500 0.329
O 0.508 0.000 0.983
O 0.990 0.500 0.020
O 0.825 0.000 0.350
O 0.343 0.500 0.314
F 0.167 0.000 0.667
F 0.667 0.500 0.667 |
Below is a description of a material. | The chemical formula is: RbInO3.
The XRD pattern shows main peaks at: 20.6°(0.08), 29.3°(1.0), 41.9°(0.34), 51.9°(0.42), 60.7°(0.22), 68.8°(0.18), 76.5°(0.07), 83.9°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38310 | 4.32 4.32 4.32
90 90 90
Rb 0.000 0.000 0.000
In 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: Ba4MgZr.
The XRD pattern shows main peaks at: 15.2°(0.45), 24.9°(0.09), 29.3°(1.0), 30.7°(0.62), 35.5°(0.19), 38.9°(0.12), 46.7°(0.36), 51.1°(0.32), 53.7°(0.1), 60.0°(0.12), 60.8°(0.29), 66.0°(0.05), 71.8°(0.22), 75.2°(0.05), 82.7°(0.07), 83.4°(0.06).
Generate atomic structure description with ... | JVASP-64726 | 7.14 7.14 7.14
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Mg 0.250 0.250 0.250
Zr 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: K2CrSO7.
The XRD pattern shows main peaks at: 14.0°(0.15), 18.3°(0.46), 18.7°(0.15), 24.4°(0.39), 26.9°(0.27), 27.3°(0.93), 27.6°(1.0), 28.3°(0.74), 28.7°(0.9), 30.6°(0.62), 31.1°(0.22), 34.1°(0.23), 38.0°(0.24), 39.3°(0.23), 40.2°(0.24), 44.6°(0.13), 45.0°(0.12), 46.5°(0.34), 47.5°(0.18), 57.1... | JVASP-98802 | 7.30 7.34 12.64
87 90 90
K 0.129 0.133 0.148
K 0.332 0.850 0.356
K 0.629 0.367 0.352
K 0.168 0.350 0.856
K 0.668 0.150 0.644
K 0.832 0.650 0.144
K 0.871 0.867 0.852
K 0.371 0.633 0.648
Cr 0.166 0.352 0.407
Cr 0.834 0.648 0.593
Cr 0.666 0.148 0.093
Cr 0.334 0.852 0.907
S 0.688 0.382 0.887
S 0.188 0.118 0.613
S 0.812 0.8... |
Below is a description of a material. | The chemical formula is: LiSi2BiO6.
The XRD pattern shows main peaks at: 18.3°(0.34), 19.2°(0.35), 19.9°(1.0), 23.9°(0.66), 26.7°(0.72), 29.2°(0.19), 30.1°(0.63), 34.1°(0.32), 35.3°(0.26), 38.0°(0.35), 40.5°(0.5), 41.1°(0.2), 42.1°(0.15), 43.1°(0.14), 43.5°(0.12), 44.3°(0.14), 48.8°(0.15), 54.9°(0.15), 60.7°(0.12), 63.... | JVASP-50761 | 6.83 6.83 5.27
78 101 95
Li 0.089 0.089 0.750
Li 0.911 0.911 0.250
Si 0.189 0.625 0.726
Si 0.375 0.811 0.226
Si 0.625 0.189 0.774
Si 0.811 0.375 0.274
Bi 0.722 0.722 0.750
Bi 0.278 0.278 0.250
O 0.887 0.604 0.180
O 0.685 0.361 0.519
O 0.396 0.113 0.680
O 0.639 0.315 0.019
O 0.361 0.685 0.981
O 0.208 0.981 0.143
O 0.315... |
Below is a description of a material. | The chemical formula is: Cu3P2O8.
The XRD pattern shows main peaks at: 21.5°(0.38), 24.0°(0.47), 27.2°(0.18), 28.8°(0.79), 30.2°(1.0), 31.7°(0.83), 33.3°(0.22), 34.2°(0.62), 37.2°(0.48), 39.8°(0.13), 43.9°(0.33), 44.9°(0.13), 45.9°(0.23), 49.0°(0.18), 50.2°(0.25), 53.4°(0.11), 54.7°(0.15), 62.8°(0.12), 63.8°(0.16), 64.... | JVASP-86443 | 4.87 5.40 6.24
72 86 68
Cu 0.727 0.779 0.681
Cu 0.273 0.221 0.319
Cu 0.000 0.000 0.000
P 0.640 0.654 0.221
P 0.360 0.346 0.779
O 0.623 0.856 0.361
O 0.377 0.144 0.639
O 0.772 0.777 0.993
O 0.228 0.223 0.007
O 0.669 0.342 0.832
O 0.842 0.358 0.343
O 0.158 0.642 0.657
O 0.331 0.658 0.168 |
Below is a description of a material. | The chemical formula is: SeO2.
The XRD pattern shows main peaks at: 20.6°(1.0), 22.4°(0.11), 23.3°(0.65), 26.9°(0.86), 28.8°(0.32), 34.1°(0.67), 37.2°(0.23), 40.2°(0.3), 41.7°(0.11), 45.9°(0.26), 46.8°(0.28), 48.1°(0.13), 50.9°(0.19), 51.9°(0.17), 53.4°(0.12), 56.8°(0.1), 61.1°(0.07), 64.9°(0.2), 69.5°(0.07), 70.1°(0.0... | JVASP-88712 | 5.25 8.53 8.61
90 90 90
Se 0.000 0.593 0.296
Se 0.000 0.093 0.204
Se 0.500 0.743 0.194
Se 0.000 0.407 0.704
Se 0.000 0.907 0.796
Se 0.500 0.243 0.306
Se 0.500 0.257 0.806
Se 0.500 0.757 0.694
O 0.749 0.403 0.852
O 0.251 0.097 0.352
O 0.500 0.227 0.115
O 0.000 0.403 0.335
O 0.500 0.773 0.885
O 0.749 0.097 0.352
O 0.500 ... |
Below is a description of a material. | The chemical formula is: Al2O3.
The XRD pattern shows main peaks at: 21.5°(0.2), 28.8°(1.0), 35.0°(0.2), 37.3°(0.27), 37.7°(0.12), 38.9°(0.2), 39.5°(0.11), 43.4°(0.07), 47.8°(0.16), 54.9°(0.17), 55.5°(0.19), 56.0°(0.13), 56.8°(0.1), 62.2°(0.14), 67.2°(0.06), 68.5°(0.08), 69.6°(0.09), 74.7°(0.08).
Generate atomic struct... | JVASP-49837 | 5.40 8.29 5.49
90 118 90
Al 0.949 0.957 0.233
Al 0.949 0.543 0.733
Al 0.534 0.656 0.239
Al 0.466 0.156 0.261
Al 0.534 0.844 0.739
Al 0.466 0.344 0.761
Al 0.051 0.457 0.267
Al 0.051 0.043 0.767
O 0.826 0.390 0.894
O 0.750 0.479 0.328
O 0.250 0.979 0.172
O 0.680 0.795 0.099
O 0.320 0.205 0.901
O 0.320 0.295 0.401
O 0.250... |
Below is a description of a material. | The chemical formula is: Li2MnO2F.
The XRD pattern shows main peaks at: 20.8°(0.69), 21.9°(1.0), 33.7°(0.34), 39.1°(0.57), 42.4°(0.07), 43.4°(0.2), 44.7°(0.18), 45.5°(0.68), 52.5°(0.16), 58.0°(0.13), 59.0°(0.05), 61.5°(0.48), 63.9°(0.06), 65.7°(0.09), 66.9°(0.08), 71.3°(0.06), 77.5°(0.06), 79.2°(0.09), 80.3°(0.09).
Gen... | JVASP-48923 | 6.41 6.41 5.60
49 130 137
Li 0.324 0.675 0.737
Li 0.325 0.676 0.237
Li 0.675 0.324 0.763
Li 0.676 0.325 0.263
Mn -0.000 -0.000 0.750
Mn 0.000 0.000 0.250
O 0.154 0.847 0.731
O 0.153 0.846 0.231
O 0.847 0.154 0.769
O 0.846 0.153 0.269
F 0.500 0.500 0.750
F 0.500 0.500 0.250 |
Below is a description of a material. | The chemical formula is: CaO.
The XRD pattern shows main peaks at: 32.2°(0.6), 37.4°(1.0), 53.8°(0.66), 64.3°(0.16), 67.4°(0.26), 79.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91565 | 3.40 3.40 9.68
90 90 89
Ca 0.750 0.250 0.375
Ca 0.250 0.750 0.625
Ca 0.750 0.250 0.875
Ca 0.250 0.750 0.125
O 0.750 0.250 0.125
O 0.250 0.750 0.875
O 0.750 0.250 0.625
O 0.250 0.750 0.375 |
Below is a description of a material. | The chemical formula is: CeFeSb2.
The XRD pattern shows main peaks at: 28.0°(0.16), 30.5°(0.29), 34.7°(1.0), 37.7°(0.07), 41.5°(0.47), 48.2°(0.08), 50.8°(0.15), 52.3°(0.15), 55.3°(0.16), 57.3°(0.08), 60.1°(0.16), 67.6°(0.06), 68.9°(0.18), 71.2°(0.24).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-91940 | 4.36 4.36 9.54
90 90 90
Ce 0.750 0.750 0.732
Ce 0.250 0.250 0.268
Fe 0.250 0.750 0.500
Fe 0.750 0.250 0.500
Sb 0.250 0.750 0.000
Sb 0.750 0.250 0.000
Sb 0.750 0.750 0.357
Sb 0.250 0.250 0.643 |
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