instruction stringclasses 1
value | input stringlengths 172 433 | id stringlengths 7 12 | output stringlengths 43 458 |
|---|---|---|---|
Below is a description of a material. | The chemical formula is: BaTiCd.
The XRD pattern shows main peaks at: 20.5°(0.61), 33.7°(1.0), 39.8°(0.34), 48.5°(0.17), 53.1°(0.14), 60.4°(0.34), 64.4°(0.1), 71.0°(0.11), 74.7°(0.1), 80.9°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-66503 | 5.31 5.31 5.31
60 60 60
Ba 0.750 0.750 0.750
Ti 0.500 0.500 0.500
Cd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiV2O5.
The XRD pattern shows main peaks at: 15.5°(0.18), 18.6°(1.0), 20.2°(0.2), 24.3°(0.08), 26.0°(0.53), 30.0°(0.32), 31.3°(0.49), 32.2°(0.07), 34.4°(0.24), 37.7°(0.13), 44.8°(0.24), 45.7°(0.11), 50.9°(0.2), 54.7°(0.09), 56.4°(0.09), 60.3°(0.07), 61.0°(0.06), 64.0°(0.07), 69.2°(0.07), 73.0°(... | JVASP-153830 | 3.59 4.77 11.42
90 90 90
Li 0.000 0.718 0.000
Li 0.500 0.282 0.500
V 0.000 0.891 0.349
V 0.500 0.109 0.151
V 0.500 0.109 0.849
V 0.000 0.891 0.651
O 0.000 0.552 0.368
O 0.500 0.448 0.132
O 0.500 0.448 0.868
O 0.000 0.552 0.632
O 0.000 0.978 0.177
O 0.500 0.022 0.323
O 0.500 0.022 0.677
O 0.000 0.978 0.823
O 0.000 0.030... |
Below is a description of a material. | The chemical formula is: BeVSi.
The XRD pattern shows main peaks at: 28.2°(0.47), 41.4°(1.0), 50.0°(0.42), 58.4°(0.05), 61.7°(0.08), 66.9°(0.23), 69.2°(0.06), 83.3°(0.18), 87.9°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-181202 | 3.65 3.65 3.01
90 90 120
Be 0.333 0.667 0.500
V -0.000 -0.000 0.000
Si 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: ScNbRu2.
The XRD pattern shows main peaks at: 24.2°(0.06), 28.0°(0.05), 40.1°(1.0), 57.9°(0.17), 72.8°(0.33), 86.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40259 | 4.50 4.50 4.50
59 60 60
Sc 0.750 0.750 0.750
Nb 0.250 0.250 0.250
Ru 0.000 0.000 0.000
Ru 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: PSeI.
The XRD pattern shows main peaks at: 19.7°(0.47), 26.7°(0.66), 33.4°(0.28), 34.5°(1.0), 40.1°(0.08), 44.2°(0.93), 48.8°(0.1), 54.9°(0.09), 58.9°(0.05), 61.1°(0.09), 61.9°(0.18), 66.5°(0.3), 68.6°(0.27), 72.8°(0.11), 79.1°(0.19), 87.4°(0.14).
Generate atomic structure description with latt... | JVASP-139201 | 5.19 5.19 3.34
90 90 120
P 0.333 0.667 0.000
Se 0.667 0.333 0.000
I 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CrBiO3.
The XRD pattern shows main peaks at: 22.8°(0.49), 25.5°(0.14), 31.9°(0.21), 32.5°(1.0), 33.0°(0.23), 34.0°(0.1), 39.6°(0.12), 40.5°(0.17), 46.5°(0.21), 48.0°(0.09), 52.6°(0.11), 53.1°(0.19), 57.2°(0.1), 57.7°(0.09), 58.5°(0.23), 63.7°(0.08), 68.1°(0.12), 77.4°(0.07).
Generate atomic str... | JVASP-99149 | 5.44 5.61 7.77
90 90 90
Cr 0.000 0.500 0.500
Cr 0.000 0.500 0.000
Cr 0.500 0.000 0.000
Cr 0.500 0.000 0.500
Bi 0.010 0.949 0.750
Bi 0.990 0.051 0.250
Bi 0.510 0.551 0.250
Bi 0.490 0.449 0.750
O 0.088 0.476 0.250
O 0.200 0.203 0.957
O 0.200 0.203 0.543
O 0.800 0.797 0.043
O 0.300 0.703 0.543
O 0.800 0.797 0.457
O 0.700 ... |
Below is a description of a material. | The chemical formula is: BeMo2.
The XRD pattern shows main peaks at: 21.9°(0.1), 31.2°(0.2), 37.8°(0.25), 39.9°(1.0), 49.8°(0.13), 50.3°(0.13), 64.6°(0.09), 69.7°(0.2), 70.5°(0.18), 82.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-194591 | 4.70 4.70 4.70
104 104 119
Be 0.750 0.750 0.000
Be 0.250 0.250 0.000
Mo 0.333 0.167 0.500
Mo 0.667 0.833 0.500
Mo 0.167 0.667 0.834
Mo 0.833 0.333 0.166 |
Below is a description of a material. | The chemical formula is: SnHRh3.
The XRD pattern shows main peaks at: 39.0°(1.0), 45.3°(0.54), 66.0°(0.34), 79.4°(0.38), 83.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-191405 | 4.00 4.00 4.00
90 90 90
H 0.000 0.000 0.000
Rh 0.000 0.500 0.000
Rh 0.000 0.000 0.500
Rh 0.500 0.000 0.000
Sn 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Dy4Ge6Rh7.
The XRD pattern shows main peaks at: 30.1°(0.3), 37.1°(1.0), 40.2°(0.21), 43.2°(0.61), 45.9°(0.11), 48.6°(0.06), 51.1°(0.16), 53.5°(0.05), 62.7°(0.34), 67.0°(0.06), 71.1°(0.12), 75.2°(0.26), 77.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates ... | JVASP-159512 | 7.26 7.26 7.26
109 109 109
Dy 0.000 0.000 0.500
Dy 0.500 0.500 0.500
Dy 0.500 -0.000 -0.000
Dy -0.000 0.500 0.000
Ge 0.680 0.680 -0.000
Ge 0.320 -0.000 0.320
Ge 0.320 0.320 -0.000
Ge -0.000 0.320 0.320
Ge -0.000 0.680 0.680
Ge 0.680 -0.000 0.680
Rh 0.250 0.750 0.500
Rh 0.500 0.250 0.750
Rh 0.500 0.750 0.250
Rh 0.750 0.... |
Below is a description of a material. | The chemical formula is: MgInSe3.
The XRD pattern shows main peaks at: 14.4°(0.42), 20.8°(0.2), 26.0°(0.72), 26.4°(0.83), 27.4°(0.55), 28.6°(0.65), 29.1°(0.75), 30.1°(1.0), 33.4°(0.42), 34.4°(0.31), 41.3°(0.23), 44.1°(0.52), 44.6°(0.54), 45.3°(0.3), 46.6°(0.68), 49.1°(0.27), 51.2°(0.36), 51.6°(0.23), 53.4°(0.19), 54.3°... | JVASP-107578 | 7.11 7.11 6.76
76 76 120
Mg 0.670 0.330 0.000
Mg 0.330 0.670 -0.000
In 0.837 0.837 0.346
In 0.163 0.163 0.654
Se 0.513 0.874 0.264
Se 0.487 0.126 0.736
Se 0.126 0.487 0.736
Se 0.874 0.513 0.264
Se 0.750 0.750 0.775
Se 0.250 0.250 0.225 |
Below is a description of a material. | The chemical formula is: Li5Zn2.
The XRD pattern shows main peaks at: 13.5°(1.0), 23.5°(0.4), 27.2°(0.07), 29.4°(0.43), 39.7°(0.39), 40.5°(0.35), 42.9°(0.33), 43.6°(0.09), 50.9°(0.1), 52.2°(0.1), 58.0°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190813 | 4.45 4.45 7.05
71 71 60
Li 0.066 0.066 0.803
Li 0.775 0.775 0.674
Li 0.500 0.500 0.500
Li 0.225 0.225 0.326
Li 0.934 0.934 0.197
Zn 0.642 0.642 0.075
Zn 0.358 0.358 0.925 |
Below is a description of a material. | The chemical formula is: Yb5Li4Ge4.
The XRD pattern shows main peaks at: 10.3°(0.89), 14.6°(0.21), 23.1°(0.19), 28.2°(0.77), 31.2°(0.28), 31.9°(1.0), 32.9°(0.66), 35.2°(0.67), 37.7°(0.41), 38.3°(0.37), 43.4°(0.13), 46.8°(0.23), 47.3°(0.15), 51.4°(0.22), 53.7°(0.28), 58.4°(0.27), 60.3°(0.19), 61.6°(0.2).
Generate atomic... | JVASP-173470 | 3.88 8.82 8.82
87 77 77
Li 0.083 0.317 0.518
Li 0.601 0.482 0.317
Li 0.399 0.518 0.683
Li 0.917 0.683 0.482
Yb 0.788 0.082 0.342
Yb 0.130 0.658 0.082
Yb 0.212 0.918 0.658
Yb 0.500 0.000 0.000
Yb 0.870 0.342 0.918
Ge 0.249 0.312 0.191
Ge 0.751 0.688 0.809
Ge 0.560 0.191 0.688
Ge 0.440 0.809 0.312 |
Below is a description of a material. | The chemical formula is: Zn2AgAu.
The XRD pattern shows main peaks at: 24.2°(0.08), 28.1°(0.16), 40.1°(1.0), 58.0°(0.17), 72.9°(0.3), 86.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18822 | 4.50 4.50 4.50
60 60 60
Zn 0.750 0.750 0.750
Zn 0.250 0.250 0.250
Ag 0.000 0.000 0.000
Au 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: LiMgSb.
The XRD pattern shows main peaks at: 23.2°(1.0), 26.8°(0.25), 38.3°(0.59), 45.3°(0.49), 47.4°(0.08), 55.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105933 | 4.70 4.70 4.70
60 60 60
Li 0.500 0.500 0.500
Mg 0.000 0.000 0.000
Sb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: GeIO.
The XRD pattern shows main peaks at: 28.5°(0.33), 28.9°(0.18), 32.3°(1.0), 41.0°(0.14), 51.2°(0.19), 52.9°(0.24), 59.6°(0.23), 61.8°(0.14), 76.7°(0.08), 81.8°(0.09), 83.1°(0.06), 84.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-184099 | 3.57 3.57 6.27
90 90 120
Ge 0.333 0.667 0.500
I 0.000 0.000 -0.000
O 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: KZnBH4Cl2.
The XRD pattern shows main peaks at: 11.2°(1.0), 14.2°(0.17), 18.8°(0.21), 20.0°(0.19), 22.1°(0.49), 22.5°(0.21), 25.1°(0.14), 28.7°(0.29), 30.4°(0.63), 32.5°(0.35), 33.1°(0.14), 34.0°(0.19), 37.3°(0.24), 38.1°(0.1), 42.3°(0.19), 45.5°(0.14), 46.2°(0.16), 50.3°(0.11), 56.6°(0.1), 59.... | JVASP-166150 | 5.89 6.37 8.11
102 90 90
K 0.250 0.469 0.723
K 0.750 0.531 0.277
Zn 0.250 0.014 0.324
Zn 0.750 0.986 0.676
B 0.250 0.786 0.076
B 0.750 0.214 0.924
H 0.250 0.592 0.058
H 0.750 0.408 0.942
H 0.071 0.850 0.157
H 0.571 0.150 0.843
H 0.929 0.150 0.843
H 0.429 0.850 0.157
H 0.250 0.861 0.952
H 0.750 0.139 0.048
Cl 0.250 0.93... |
Below is a description of a material. | The chemical formula is: SrCa2In.
The XRD pattern shows main peaks at: 9.1°(0.19), 18.2°(0.22), 22.8°(0.18), 29.3°(1.0), 32.4°(0.43), 35.9°(0.08), 36.9°(0.08), 37.4°(0.14), 43.8°(0.18), 46.5°(0.15), 49.9°(0.13), 55.9°(0.28), 60.8°(0.07), 65.8°(0.11), 75.6°(0.06), 77.3°(0.07).
Generate atomic structure description with ... | JVASP-180893 | 3.90 3.90 9.75
90 90 90
Sr 0.500 0.500 0.500
Ca 0.000 0.000 0.811
Ca -0.000 -0.000 0.189
In 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: TbAl8Fe4.
The XRD pattern shows main peaks at: 14.4°(0.25), 20.4°(0.21), 29.0°(0.51), 32.5°(0.13), 35.7°(0.23), 41.5°(1.0), 46.6°(0.09), 49.0°(0.09), 60.1°(0.23), 68.1°(0.11), 75.7°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-9416 | 5.04 6.65 6.65
81 67 67
Tb 0.000 0.000 0.000
Al 0.340 0.660 0.660
Al 0.000 0.340 0.660
Al -0.000 0.660 0.340
Al 0.660 0.340 0.340
Al 0.279 0.221 0.221
Al 0.500 0.779 0.221
Al 0.500 0.221 0.779
Al 0.721 0.779 0.779
Fe 0.500 0.000 0.500
Fe 0.000 0.500 -0.000
Fe 0.500 0.500 -0.000
Fe 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: ZrNiGe.
The XRD pattern shows main peaks at: 35.7°(0.15), 36.1°(0.59), 36.5°(0.23), 37.7°(1.0), 39.0°(0.21), 43.0°(0.2), 43.4°(0.5), 45.7°(0.15), 46.5°(0.43), 48.2°(0.18), 49.2°(0.13), 60.6°(0.1), 62.3°(0.12), 65.2°(0.11), 69.2°(0.11), 70.9°(0.2), 77.5°(0.09), 80.4°(0.12), 83.3°(0.07), 84.1°(0.... | JVASP-133130 | 3.90 6.59 7.39
90 90 90
Zr 0.250 0.018 0.808
Zr 0.250 0.518 0.692
Zr 0.750 0.982 0.192
Zr 0.750 0.482 0.308
Ni 0.250 0.142 0.436
Ni 0.250 0.642 0.064
Ni 0.750 0.858 0.564
Ni 0.750 0.358 0.936
Ge 0.250 0.767 0.387
Ge 0.250 0.267 0.113
Ge 0.750 0.233 0.613
Ge 0.750 0.733 0.887 |
Below is a description of a material. | The chemical formula is: LiCeSn2.
The XRD pattern shows main peaks at: 21.7°(0.05), 24.3°(0.16), 28.4°(0.14), 30.9°(0.13), 31.4°(1.0), 34.7°(0.18), 39.7°(0.18), 40.0°(0.19), 43.2°(0.09), 47.8°(0.08), 49.5°(0.07), 51.1°(0.06), 54.0°(0.1), 57.6°(0.13), 60.3°(0.06), 63.8°(0.07), 65.4°(0.06), 66.8°(0.13), 67.3°(0.13).
Gene... | JVASP-17821 | 4.51 4.55 9.71
90 103 90
Li 0.677 0.250 0.354
Li 0.323 0.750 0.646
Ce 0.106 0.750 0.213
Ce 0.894 0.250 0.787
Sn 0.750 0.750 0.499
Sn 0.250 0.250 0.501
Sn 0.545 0.250 0.090
Sn 0.455 0.750 0.910 |
Below is a description of a material. | The chemical formula is: LiSnS2.
The XRD pattern shows main peaks at: 13.7°(0.82), 27.3°(0.35), 30.7°(1.0), 39.2°(0.78), 42.0°(0.07), 48.2°(0.33), 50.4°(0.19), 50.8°(0.23), 57.1°(0.06), 58.2°(0.18), 63.8°(0.19), 65.8°(0.12), 72.7°(0.08), 77.9°(0.16), 78.9°(0.14), 80.0°(0.05), 83.8°(0.19).
Generate atomic structure desc... | JVASP-13919 | 3.78 3.78 6.45
90 90 120
Li 0.000 0.000 0.500
Sn 0.000 0.000 0.000
S 0.333 0.667 0.740
S 0.667 0.333 0.260 |
Below is a description of a material. | The chemical formula is: Ba3MoN3.
The XRD pattern shows main peaks at: 12.2°(0.06), 24.5°(0.22), 26.5°(0.77), 29.3°(1.0), 31.7°(0.41), 32.6°(0.39), 37.2°(0.15), 40.5°(0.11), 45.0°(0.18), 46.2°(0.3), 48.0°(0.19), 49.7°(0.13), 53.4°(0.1), 55.0°(0.16), 56.1°(0.18), 57.7°(0.2), 66.5°(0.17), 84.3°(0.06).
Generate atomic str... | JVASP-133530 | 8.38 8.38 5.64
90 90 120
Ba 0.907 0.643 0.250
Ba 0.736 0.093 0.250
Ba 0.357 0.264 0.250
Ba 0.093 0.357 0.750
Ba 0.264 0.907 0.750
Ba 0.643 0.736 0.750
Mo 0.667 0.333 0.750
Mo 0.333 0.667 0.250
N 0.877 0.564 0.750
N 0.687 0.123 0.750
N 0.436 0.313 0.750
N 0.123 0.436 0.250
N 0.313 0.877 0.250
N 0.564 0.687 0.250 |
Below is a description of a material. | The chemical formula is: Tm2CrOs.
The XRD pattern shows main peaks at: 22.6°(0.13), 37.3°(1.0), 44.1°(0.07), 53.8°(0.18), 67.3°(0.36), 79.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161236 | 4.82 4.82 4.82
60 60 60
Tm 0.000 0.000 0.000
Tm 0.500 0.500 0.500
Cr 0.250 0.250 0.250
Os 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: BaTeCl.
The XRD pattern shows main peaks at: 17.3°(0.34), 23.9°(0.6), 29.7°(0.19), 30.3°(0.93), 38.9°(1.0), 42.9°(0.05), 48.9°(0.08), 53.8°(0.17), 58.6°(0.28), 59.6°(0.27), 62.9°(0.11), 68.3°(0.18), 75.6°(0.14), 83.5°(0.1), 84.6°(0.1), 87.4°(0.09).
Generate atomic structure description with lat... | JVASP-117574 | 5.91 5.91 3.73
90 90 120
Ba 0.000 0.000 0.000
Te 0.667 0.333 0.000
Cl 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: Rb2NaPdF6.
The XRD pattern shows main peaks at: 17.9°(0.28), 29.5°(1.0), 36.3°(0.14), 42.2°(0.45), 52.3°(0.4), 61.1°(0.25), 77.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-108862 | 6.06 6.06 6.06
60 60 60
Rb 0.250 0.250 0.250
Rb 0.750 0.750 0.750
Na 0.500 0.500 0.500
Pd 0.000 0.000 0.000
F 0.239 0.239 0.761
F 0.239 0.761 0.761
F 0.761 0.761 0.239
F 0.239 0.761 0.239
F 0.761 0.239 0.761
F 0.761 0.239 0.239 |
Below is a description of a material. | The chemical formula is: CaVS2.
The XRD pattern shows main peaks at: 14.0°(0.08), 27.3°(0.33), 30.8°(0.41), 39.7°(1.0), 48.3°(0.46), 51.7°(0.08), 58.5°(0.1), 64.3°(0.21), 65.7°(0.08), 79.2°(0.14), 84.3°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-182781 | 3.77 3.77 6.31
90 90 120
Ca 0.000 0.000 0.500
V 0.000 0.000 -0.000
S 0.333 0.667 0.784
S 0.667 0.333 0.216 |
Below is a description of a material. | The chemical formula is: Fe3CoN.
The XRD pattern shows main peaks at: 41.8°(1.0), 48.7°(0.63), 71.3°(0.33), 86.3°(0.34).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107504 | 3.74 3.74 3.74
90 90 90
Fe 0.500 0.000 0.000
Fe 0.000 0.500 0.000
Fe 0.000 0.000 0.500
Co 0.500 0.500 0.500
N 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TiCu4S4.
The XRD pattern shows main peaks at: 18.3°(0.09), 28.6°(1.0), 32.8°(0.18), 33.7°(0.08), 47.1°(0.35), 47.8°(0.64), 56.0°(0.27), 57.2°(0.12), 68.8°(0.1), 88.1°(0.19), 89.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-4041 | 5.46 5.46 6.57
114 114 90
Ti 0.000 0.000 0.000
Cu 0.500 0.000 0.000
Cu 0.000 0.500 -0.000
Cu 0.259 0.259 0.517
Cu 0.741 0.741 0.483
S 0.882 0.882 0.251
S 0.631 0.118 0.749
S 0.118 0.631 0.749
S 0.369 0.369 0.251 |
Below is a description of a material. | The chemical formula is: NbSbRu.
The XRD pattern shows main peaks at: 24.9°(0.29), 28.8°(0.18), 41.1°(1.0), 59.6°(0.18), 75.0°(0.36), 89.3°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22552 | 4.39 4.39 4.39
60 60 60
Nb 0.000 0.000 0.000
Sb 0.500 0.500 0.500
Ru 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: TaBe2Ni.
The XRD pattern shows main peaks at: 14.6°(1.0), 29.4°(0.17), 32.9°(0.16), 36.1°(0.76), 44.7°(0.74), 47.2°(0.3), 49.7°(0.18), 56.6°(0.17), 67.1°(0.18), 69.0°(0.09), 71.0°(0.12), 80.4°(0.18), 86.0°(0.27), 88.0°(0.08).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-67064 | 2.72 2.72 6.07
90 90 90
Ta 0.500 0.500 0.758
Be 0.000 0.000 0.054
Be 0.500 0.500 0.245
Ni 0.000 0.000 0.443 |
Below is a description of a material. | The chemical formula is: NbO2.
The XRD pattern shows main peaks at: 18.5°(1.0), 34.4°(0.29), 35.7°(0.49), 37.4°(0.07), 39.3°(0.21), 44.8°(0.61), 59.8°(0.27), 61.7°(0.17), 65.0°(0.18), 73.3°(0.06), 74.4°(0.07), 79.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18420 | 3.01 3.01 9.61
90 90 119
Nb 0.667 0.333 0.750
Nb 0.333 0.667 0.250
O 0.667 0.333 0.127
O 0.667 0.333 0.373
O 0.333 0.667 0.627
O 0.333 0.667 0.873 |
Below is a description of a material. | The chemical formula is: SrCl2O6.
The XRD pattern shows main peaks at: 15.8°(0.65), 25.6°(0.47), 27.0°(1.0), 27.9°(0.89), 28.5°(0.6), 30.9°(0.24), 32.5°(0.12), 33.8°(0.35), 40.7°(0.24), 42.1°(0.45), 44.8°(0.32), 49.4°(0.11), 50.0°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-96765 | 6.88 6.88 7.29
105 105 114
Sr -0.000 -0.000 0.000
Sr 0.750 0.250 0.500
Cl 0.613 0.221 0.960
Cl 0.262 0.654 0.040
Cl 0.971 0.863 0.460
Cl 0.404 0.512 0.540
O 0.610 0.589 0.743
O 0.846 0.867 0.257
O 0.363 0.281 0.387
O 0.191 0.442 0.582
O 0.726 0.144 0.113
O 0.617 0.096 0.757
O 0.339 0.860 0.243
O 0.359 0.110 0.918
O 0.1... |
Below is a description of a material. | The chemical formula is: MgHSe.
The XRD pattern shows main peaks at: 20.5°(1.0), 23.7°(0.81), 31.6°(0.83), 41.7°(0.56), 46.9°(0.58), 48.6°(0.37), 53.3°(0.18), 60.5°(0.29), 65.9°(0.19), 69.9°(0.21), 79.9°(0.25), 81.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-139054 | 4.33 4.33 4.33
90 90 120
Mg 0.333 0.667 0.000
H 0.000 0.000 0.000
Se 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: NaC.
The XRD pattern shows main peaks at: 19.9°(1.0), 23.9°(0.6), 31.2°(0.57), 40.4°(0.13), 42.0°(0.34), 46.8°(0.44), 47.5°(0.17), 48.9°(0.08), 53.2°(0.12), 59.7°(0.19), 78.0°(0.08), 80.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-137035 | 4.31 4.31 4.47
90 90 120
Na 0.000 0.000 0.000
C 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: MnNiSb.
The XRD pattern shows main peaks at: 26.1°(0.37), 30.3°(0.26), 43.3°(1.0), 51.3°(0.18), 53.7°(0.07), 62.9°(0.15), 79.5°(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78685 | 4.18 4.18 4.18
60 60 60
Mn 0.250 0.250 0.250
Ni 0.000 0.000 0.000
Sb 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: KPH2O4.
The XRD pattern shows main peaks at: 16.2°(0.13), 25.1°(0.38), 25.5°(1.0), 30.2°(0.2), 31.2°(0.65), 32.0°(0.1), 32.8°(0.13), 35.1°(0.06), 38.5°(0.16), 39.7°(0.28), 40.5°(0.27), 47.0°(0.09), 47.6°(0.15), 50.9°(0.1), 51.8°(0.06), 57.4°(0.15), 60.7°(0.13), 63.8°(0.08), 64.6°(0.07), 75.2°(0... | JVASP-112492 | 7.68 7.68 4.54
90 90 134
K 0.869 0.131 0.250
K 0.131 0.869 0.750
P 0.628 0.372 0.250
P 0.372 0.628 0.750
H 0.315 0.315 0.000
H 0.685 0.685 0.500
H 0.690 0.310 0.750
H 0.310 0.690 0.250
O 0.360 0.227 0.164
O 0.227 0.360 0.836
O 0.640 0.773 0.664
O 0.773 0.640 0.336
O 0.612 0.228 0.507
O 0.228 0.612 0.493
O 0.388 0.772 0... |
Below is a description of a material. | The chemical formula is: TlRh.
The XRD pattern shows main peaks at: 21.5°(0.08), 31.4°(0.35), 38.4°(1.0), 43.9°(0.15), 55.0°(0.13), 55.9°(0.21), 69.9°(0.17), 73.7°(0.19), 77.0°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-127283 | 3.29 3.29 4.13
90 90 119
Tl 0.667 0.333 0.750
Rh 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: LiAl2Ru.
The XRD pattern shows main peaks at: 25.6°(1.0), 29.7°(0.15), 42.4°(0.94), 50.2°(0.44), 61.6°(0.17), 77.7°(0.32).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-191344 | 4.26 4.26 4.26
60 60 60
Ru 0.500 0.500 0.500
Al 0.250 0.250 0.250
Al 0.750 0.750 0.750
Li 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: GePt.
The XRD pattern shows main peaks at: 20.9°(0.12), 27.8°(0.68), 28.9°(0.2), 30.5°(0.25), 31.8°(0.19), 40.8°(0.54), 41.7°(1.0), 42.5°(0.33), 46.7°(0.24), 48.6°(0.25), 50.5°(0.19), 58.4°(0.09), 65.8°(0.09), 66.5°(0.16), 67.4°(0.15), 69.7°(0.13), 70.6°(0.16), 71.3°(0.09), 83.8°(0.23), 85.9°(0... | JVASP-149633 | 3.75 5.87 6.18
90 90 90
Ge 0.250 0.189 0.412
Ge 0.750 0.311 0.912
Ge 0.750 0.811 0.588
Ge 0.250 0.689 0.088
Pt 0.250 0.998 0.806
Pt 0.750 0.502 0.306
Pt 0.750 0.002 0.194
Pt 0.250 0.498 0.694 |
Below is a description of a material. | The chemical formula is: LaTiNbO6.
The XRD pattern shows main peaks at: 13.3°(0.15), 19.5°(0.15), 25.7°(1.0), 26.9°(0.94), 27.3°(0.38), 28.3°(0.18), 31.4°(0.18), 33.7°(0.28), 34.6°(0.26), 35.5°(0.14), 39.5°(0.19), 40.5°(0.17), 43.4°(0.19), 44.3°(0.2), 45.2°(0.13), 46.4°(0.11), 48.4°(0.16), 51.2°(0.36), 51.7°(0.22), 56.... | JVASP-144669 | 7.15 7.15 5.32
70 70 77
La 0.188 0.812 0.500
La 0.814 0.186 -0.000
Ti 0.651 0.817 0.801
Ti 0.183 0.349 0.199
Nb 0.353 0.191 0.692
Nb 0.809 0.647 0.308
O 0.403 0.886 0.722
O 0.114 0.597 0.278
O 0.719 0.557 0.722
O 0.443 0.281 0.278
O 0.276 0.447 0.789
O 0.101 0.179 0.593
O 0.821 0.899 0.407
O 0.885 0.391 0.229
O 0.180 0... |
Below is a description of a material. | The chemical formula is: SiIr.
The XRD pattern shows main peaks at: 21.5°(0.13), 28.7°(0.43), 29.8°(1.0), 32.2°(0.45), 42.6°(0.33), 43.7°(0.42), 44.5°(0.96), 46.8°(0.23), 51.6°(0.24), 53.7°(0.17), 62.1°(0.18), 64.0°(0.13), 67.9°(0.07), 68.4°(0.17), 71.6°(0.19), 73.9°(0.12), 74.9°(0.08), 75.4°(0.17), 78.9°(0.09), 86.6°(... | JVASP-20090 | 3.42 5.56 6.22
90 90 90
Si 0.250 0.683 0.071
Si 0.750 0.317 0.929
Si 0.250 0.183 0.429
Si 0.750 0.817 0.571
Ir 0.250 0.500 0.706
Ir 0.750 0.500 0.294
Ir 0.250 -0.000 0.794
Ir 0.750 0.000 0.206 |
Below is a description of a material. | The chemical formula is: MnZnSe2.
The XRD pattern shows main peaks at: 26.6°(1.0), 44.2°(0.71), 52.3°(0.44), 64.2°(0.11), 70.8°(0.12), 81.3°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106025 | 7.11 7.11 7.11
33 33 33
Mn 0.001 0.001 0.001
Zn 0.500 0.500 0.500
Se 0.126 0.126 0.126
Se 0.623 0.623 0.623 |
Below is a description of a material. | The chemical formula is: Ba3CO.
The XRD pattern shows main peaks at: 16.9°(0.39), 24.0°(0.17), 29.5°(1.0), 34.1°(0.6), 38.3°(0.2), 42.1°(0.08), 49.1°(0.42), 52.3°(0.09), 58.3°(0.44), 61.1°(0.15), 66.6°(0.05), 71.9°(0.07), 74.5°(0.06), 79.6°(0.18), 82.1°(0.19).
Generate atomic structure description with lattice lengths,... | JVASP-180852 | 5.25 5.25 5.25
90 90 90
Ba 0.000 0.500 0.500
Ba 0.500 0.000 0.500
Ba 0.500 0.500 0.000
C 0.000 0.000 0.000
O 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TbCo3B2.
The XRD pattern shows main peaks at: 20.5°(0.33), 36.2°(1.0), 41.7°(0.81), 47.1°(0.55), 61.3°(0.1), 64.7°(0.36), 72.5°(0.15), 76.1°(0.14), 76.9°(0.24), 87.3°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15130 | 5.01 5.01 3.02
90 90 119
Tb 0.000 0.000 0.000
Co -0.000 0.500 0.500
Co 0.500 -0.000 0.500
Co 0.500 0.500 0.500
B 0.333 0.667 0.000
B 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: Li2RhO3.
The XRD pattern shows main peaks at: 18.5°(1.0), 20.1°(0.2), 21.0°(0.36), 23.6°(0.27), 27.5°(0.16), 32.1°(0.11), 35.7°(0.43), 37.4°(0.27), 43.5°(0.63), 47.6°(0.2), 57.6°(0.15), 63.2°(0.34), 79.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-49957 | 5.11 5.10 5.10
80 70 59
Li 0.500 0.500 0.500
Li 0.160 0.180 0.500
Li 0.840 0.820 0.500
Li 0.000 0.500 0.000
Rh 0.334 0.833 0.000
Rh 0.667 0.167 0.000
O 0.426 0.153 0.764
O 0.575 0.847 0.236
O 0.266 0.500 0.239
O 0.079 0.847 0.764
O 0.922 0.153 0.236
O 0.734 0.500 0.761 |
Below is a description of a material. | The chemical formula is: KNdGeS4.
The XRD pattern shows main peaks at: 10.8°(1.0), 17.1°(0.39), 19.3°(0.16), 19.9°(0.08), 25.6°(0.21), 26.5°(0.34), 28.3°(0.1), 28.7°(0.12), 29.4°(0.11), 30.1°(0.28), 32.4°(0.42), 32.9°(0.38), 34.6°(0.19), 39.2°(0.29), 42.1°(0.23), 46.2°(0.08), 50.6°(0.11), 54.6°(0.08), 58.4°(0.08), 59.2... | JVASP-41730 | 6.63 6.72 8.60
90 107 90
K 0.733 0.991 0.935
K 0.267 0.491 0.065
Nd 0.230 0.503 0.553
Nd 0.770 0.003 0.447
Ge 0.781 0.473 0.685
Ge 0.219 0.973 0.315
S 0.582 0.470 0.848
S 0.027 0.232 0.731
S 0.986 0.744 0.716
S 0.420 0.919 0.574
S 0.580 0.419 0.426
S 0.014 0.244 0.284
S 0.973 0.732 0.269
S 0.418 0.970 0.152 |
Below is a description of a material. | The chemical formula is: Ba4BiP.
The XRD pattern shows main peaks at: 15.7°(0.17), 18.2°(0.13), 25.8°(0.19), 30.4°(1.0), 31.8°(0.45), 36.9°(0.06), 40.3°(0.06), 41.4°(0.07), 45.6°(0.09), 48.5°(0.36), 53.1°(0.28), 62.5°(0.12), 63.3°(0.18), 74.8°(0.23), 86.4°(0.07).
Generate atomic structure description with lattice lengt... | JVASP-66657 | 6.89 6.89 6.89
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
Bi 0.250 0.250 0.250
P 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Cr6C3N.
The XRD pattern shows main peaks at: 36.1°(0.47), 39.0°(0.43), 41.2°(0.1), 42.8°(0.45), 43.6°(1.0), 45.9°(0.47), 51.5°(0.37), 52.3°(0.16), 61.7°(0.1), 63.9°(0.11), 66.4°(0.2), 67.4°(0.16), 73.8°(0.19), 77.3°(0.09), 80.7°(0.11), 83.8°(0.34).
Generate atomic structure description with lat... | JVASP-108140 | 4.83 4.83 6.97
90 90 146
Cr 0.597 0.403 0.000
Cr 0.389 0.611 0.500
Cr 0.863 0.137 0.169
Cr 0.148 0.852 0.316
Cr 0.863 0.137 0.831
Cr 0.148 0.852 0.684
C 0.502 0.498 0.257
C 0.502 0.498 0.743
C 0.244 0.756 0.000
N 0.743 0.257 0.500 |
Below is a description of a material. | The chemical formula is: ZrCdRh2.
The XRD pattern shows main peaks at: 39.3°(1.0), 56.9°(0.17), 71.3°(0.34), 84.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190584 | 4.58 4.58 4.58
60 60 60
Rh 0.250 0.250 0.250
Rh 0.750 0.750 0.750
Zr 0.000 -0.000 0.000
Cd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Be2CdW.
The XRD pattern shows main peaks at: 13.3°(0.67), 26.9°(0.2), 34.7°(1.0), 40.8°(0.22), 42.1°(0.56), 45.7°(0.32), 47.8°(0.13), 53.8°(0.12), 62.9°(0.24), 65.3°(0.17), 66.6°(0.1), 77.3°(0.2), 79.9°(0.07), 81.1°(0.12), 82.0°(0.18).
Generate atomic structure description with lattice lengths,... | JVASP-67549 | 2.81 2.81 6.64
90 90 90
Be 0.000 0.000 0.044
Be 0.500 0.500 0.190
Cd 0.000 0.000 0.461
W 0.500 0.500 0.805 |
Below is a description of a material. | The chemical formula is: LiMnF3.
The XRD pattern shows main peaks at: 21.2°(0.17), 23.4°(0.9), 24.3°(1.0), 27.0°(0.67), 34.0°(0.9), 39.9°(0.37), 41.4°(0.62), 43.4°(0.59), 45.1°(0.27), 47.9°(0.25), 49.5°(0.34), 51.3°(0.47), 54.3°(0.16), 55.9°(0.59), 59.6°(0.15), 61.2°(0.17), 63.1°(0.38), 66.7°(0.24), 82.5°(0.16), 86.2°(... | JVASP-141049 | 5.02 5.36 7.60
90 90 90
Li 0.500 0.000 0.000
Li 0.500 0.000 0.500
Li 0.000 0.500 0.500
Li 0.000 0.500 0.000
Mn 0.967 0.078 0.250
Mn 0.467 0.422 0.750
Mn 0.533 0.578 0.250
Mn 0.033 0.922 0.750
F 0.811 0.809 0.074
F 0.311 0.691 0.574
F 0.311 0.691 0.926
F 0.856 0.562 0.750
F 0.144 0.438 0.250
F 0.189 0.191 0.926
F 0.689 ... |
Below is a description of a material. | The chemical formula is: Be2InTc.
The XRD pattern shows main peaks at: 27.5°(1.0), 41.0°(0.33), 42.2°(0.82), 52.2°(0.21), 60.1°(0.21), 60.5°(0.11), 68.4°(0.15), 69.5°(0.17), 77.0°(0.07), 77.6°(0.13), 84.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-74689 | 4.92 4.92 4.92
138 138 60
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
In 0.500 0.500 0.000
Tc 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: YbLaAg2.
The XRD pattern shows main peaks at: 34.2°(1.0), 49.2°(0.16), 61.2°(0.33), 72.1°(0.1), 82.2°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39760 | 5.24 5.24 5.24
60 60 60
Yb 0.750 0.750 0.750
La 0.250 0.250 0.250
Ag 0.500 0.500 0.500
Ag 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TbSnGe.
The XRD pattern shows main peaks at: 24.4°(0.12), 32.6°(0.23), 34.5°(1.0), 42.2°(0.15), 44.4°(0.14), 49.6°(0.08), 54.3°(0.11), 56.2°(0.1), 57.3°(0.06), 59.4°(0.1), 62.9°(0.1), 67.0°(0.06), 72.1°(0.12), 72.7°(0.09), 75.4°(0.1).
Generate atomic structure description with lattice lengths, ... | JVASP-95039 | 4.08 4.29 8.52
104 90 90
Tb 0.750 0.095 0.190
Tb 0.250 0.905 0.810
Sn 0.750 0.745 0.489
Sn 0.250 0.255 0.511
Ge 0.750 0.447 0.894
Ge 0.250 0.553 0.106 |
Below is a description of a material. | The chemical formula is: MgCl.
The XRD pattern shows main peaks at: 22.1°(0.35), 29.5°(0.08), 35.4°(1.0), 39.0°(0.53), 45.3°(0.18), 53.6°(0.25), 56.4°(0.15), 61.2°(0.09), 68.3°(0.22), 81.5°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-118690 | 3.27 3.27 8.04
90 90 90
Mg 0.000 0.000 0.845
Mg 0.500 0.500 0.155
Cl 0.000 0.000 0.322
Cl 0.500 0.500 0.678 |
Below is a description of a material. | The chemical formula is: TiCrIr2.
The XRD pattern shows main peaks at: 13.5°(0.3), 27.2°(0.08), 33.3°(0.56), 41.2°(1.0), 43.3°(0.49), 45.6°(0.07), 51.9°(0.05), 56.2°(0.06), 61.5°(0.15), 62.9°(0.15), 65.2°(0.09), 73.1°(0.13), 73.5°(0.11), 78.0°(0.32), 80.2°(0.08), 89.4°(0.06).
Generate atomic structure description with ... | JVASP-183993 | 2.95 2.95 6.55
90 90 90
Ti 0.500 0.500 0.637
Cr -0.000 -0.000 0.875
Ir 0.000 0.000 0.408
Ir 0.500 0.500 0.090 |
Below is a description of a material. | The chemical formula is: LiMgP.
The XRD pattern shows main peaks at: 17.7°(0.05), 18.8°(1.0), 29.2°(0.43), 34.9°(0.35), 35.9°(0.23), 38.2°(0.19), 40.4°(0.11), 41.4°(0.11), 46.9°(0.21), 48.7°(0.19), 50.6°(0.11), 51.4°(0.11), 52.6°(0.08), 54.2°(0.06), 61.3°(0.09), 62.8°(0.09), 63.9°(0.05), 66.9°(0.05), 72.4°(0.06), 73.8°... | JVASP-139339 | 6.78 4.72 3.06
90 90 47
Li -0.076 -0.076 0.000
Mg 0.424 -0.076 0.000
P -0.076 0.424 0.000 |
Below is a description of a material. | The chemical formula is: MgAgF2.
The XRD pattern shows main peaks at: 14.1°(0.63), 28.5°(0.5), 30.5°(0.37), 33.7°(1.0), 42.2°(0.65), 43.7°(0.5), 46.1°(0.15), 53.0°(0.3), 53.9°(0.23), 59.0°(0.06), 63.4°(0.17), 67.8°(0.09), 71.0°(0.13), 72.0°(0.06), 73.8°(0.21), 76.2°(0.11), 79.2°(0.17), 79.9°(0.07), 84.0°(0.06), 87.9°(0... | JVASP-180355 | 2.93 2.93 6.27
90 90 90
Mg 0.500 0.500 0.536
Ag -0.000 0.000 0.099
F 0.000 -0.000 0.543
F 0.500 0.500 0.833 |
Below is a description of a material. | The chemical formula is: BaSr3Zr4Se12.
The XRD pattern shows main peaks at: 25.1°(0.06), 26.9°(0.1), 30.5°(1.0), 31.4°(0.25), 32.3°(0.83), 34.6°(0.07), 38.0°(0.32), 44.3°(0.13), 45.3°(0.28), 46.3°(0.06), 50.1°(0.1), 56.2°(0.1), 56.6°(0.15), 65.3°(0.07), 75.5°(0.06).
Generate atomic structure description with lattice le... | JVASP-137358 | 4.00 9.00 14.69
89 90 90
Ba 0.500 0.931 0.824
Sr 0.500 0.436 0.676
Sr 0.000 0.063 0.178
Sr 0.000 0.559 0.322
Zr 0.500 0.668 0.063
Zr 0.500 0.170 0.442
Zr 0.000 0.337 0.942
Zr 0.000 0.827 0.553
Se 0.500 0.290 0.281
Se 0.500 0.791 0.222
Se 0.000 0.982 0.391
Se 0.000 0.477 0.110
Se 0.500 0.016 0.605
Se 0.500 0.167 0.012
S... |
Below is a description of a material. | The chemical formula is: TmLuZn2.
The XRD pattern shows main peaks at: 25.6°(0.21), 36.5°(1.0), 45.1°(0.06), 52.5°(0.18), 59.3°(0.08), 65.6°(0.36), 77.5°(0.11), 88.8°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-79107 | 4.93 4.93 4.93
59 60 60
Tm 0.750 0.750 0.750
Lu 0.250 0.250 0.250
Zn 0.500 0.500 0.500
Zn 0.000 1.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba2SmCu3O7.
The XRD pattern shows main peaks at: 7.5°(0.09), 22.6°(0.1), 32.5°(1.0), 38.3°(0.06), 40.0°(0.17), 46.1°(0.16), 47.0°(0.15), 57.6°(0.21), 58.2°(0.19), 68.0°(0.09), 76.6°(0.08), 78.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom type... | JVASP-163304 | 3.86 3.94 11.74
90 90 90
Ba 0.500 0.500 0.819
Ba 0.500 0.500 0.181
Sm 0.500 0.500 0.500
Cu 0.000 0.000 0.650
Cu -0.000 -0.000 0.350
Cu 0.000 -0.000 -0.000
O 0.000 0.000 0.840
O -0.000 -0.000 0.160
O -0.000 0.500 0.627
O 0.000 0.500 0.373
O 0.500 -0.000 0.625
O 0.500 0.000 0.375
O 0.000 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: RbBrO.
The XRD pattern shows main peaks at: 15.1°(1.0), 21.5°(0.42), 24.2°(0.09), 28.7°(0.22), 30.5°(0.18), 32.6°(0.16), 34.2°(0.25), 39.3°(0.1), 39.9°(0.07), 42.4°(0.16), 43.7°(0.07), 46.5°(0.05), 49.2°(0.09), 51.0°(0.06), 55.6°(0.07), 56.7°(0.06), 62.5°(0.05).
Generate atomic structure descri... | JVASP-134270 | 5.86 5.86 7.35
90 90 90
Rb 0.000 0.000 0.594
Br 0.000 0.000 0.023
O 0.000 0.000 0.269 |
Below is a description of a material. | The chemical formula is: ThPd3.
The XRD pattern shows main peaks at: 19.5°(0.06), 24.9°(0.16), 30.1°(0.08), 34.9°(0.07), 36.1°(0.72), 39.5°(1.0), 44.7°(0.21), 58.8°(0.09), 62.7°(0.2), 74.5°(0.29), 76.6°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86897 | 5.93 5.93 9.93
90 90 120
Th 0.000 0.000 0.500
Th 0.667 0.333 0.750
Th 0.333 0.667 0.250
Th 0.000 0.000 0.000
Pd 0.174 0.826 0.750
Pd 0.651 0.826 0.750
Pd 0.000 0.500 0.000
Pd 0.500 0.500 0.000
Pd 0.826 0.651 0.250
Pd 0.349 0.174 0.250
Pd 0.174 0.349 0.750
Pd 0.500 0.500 0.500
Pd 0.500 0.000 0.500
Pd 0.826 0.174 0.250
P... |
Below is a description of a material. | The chemical formula is: ErH2.
The XRD pattern shows main peaks at: 28.2°(0.31), 29.3°(0.23), 32.6°(1.0), 41.1°(0.17), 51.9°(0.19), 52.8°(0.27), 60.1°(0.21), 62.7°(0.14), 77.2°(0.09), 81.9°(0.1), 82.6°(0.07), 85.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35861 | 3.52 3.52 6.32
90 90 119
Er 0.333 0.667 0.750
Er 0.667 0.333 0.250
H 0.333 0.667 0.094
H 0.667 0.333 0.906
H 0.667 0.333 0.594
H 0.333 0.667 0.406 |
Below is a description of a material. | The chemical formula is: MnVTe.
The XRD pattern shows main peaks at: 26.5°(0.43), 30.7°(0.36), 44.0°(1.0), 52.1°(0.2), 54.6°(0.09), 64.0°(0.14), 70.5°(0.08), 72.6°(0.12), 80.9°(0.3), 86.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-183303 | 4.12 4.12 4.12
60 60 60
Mn 0.000 0.000 -0.000
V 0.250 0.250 0.250
Te 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Ca2BrN.
The XRD pattern shows main peaks at: 12.9°(0.09), 28.2°(0.39), 33.0°(1.0), 35.5°(0.48), 39.5°(0.17), 45.3°(0.22), 49.3°(0.37), 52.9°(0.07), 60.6°(0.16), 62.2°(0.09), 64.9°(0.24), 65.9°(0.11), 70.6°(0.07), 81.7°(0.13).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-1969 | 7.17 7.17 7.17
29 29 29
Ca 0.226 0.226 0.226
Ca 0.774 0.774 0.774
Br 0.000 0.000 0.000
N 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BH3NF4.
The XRD pattern shows main peaks at: 19.6°(0.73), 22.7°(0.66), 25.9°(0.73), 27.3°(0.68), 27.7°(0.59), 30.0°(0.44), 30.7°(0.44), 34.1°(0.24), 35.4°(0.47), 36.6°(0.16), 37.4°(0.56), 39.8°(0.35), 40.7°(1.0), 41.3°(0.79), 42.5°(0.29), 43.3°(0.34), 43.9°(0.31), 45.1°(0.16), 46.4°(0.18), 55.5... | JVASP-33326 | 5.32 5.13 6.51
106 107 97
B 0.642 0.747 0.321
B 0.358 0.253 0.679
H 0.868 0.705 0.876
H 0.132 0.295 0.124
H 0.173 0.875 0.887
H 0.827 0.125 0.113
H 0.139 0.842 0.132
H 0.861 0.158 0.868
N 0.960 0.131 0.023
N 0.040 0.869 0.977
F 0.779 0.863 0.558
F 0.221 0.137 0.442
F 0.617 0.963 0.222
F 0.383 0.037 0.778
F 0.370 0.602 ... |
Below is a description of a material. | The chemical formula is: NiF2.
The XRD pattern shows main peaks at: 27.4°(1.0), 34.8°(0.67), 39.2°(0.1), 40.1°(0.2), 44.1°(0.05), 53.4°(0.74), 56.7°(0.2), 59.3°(0.12), 64.1°(0.11), 66.5°(0.15), 68.2°(0.24), 81.6°(0.07), 86.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom... | JVASP-22629 | 3.12 4.59 4.60
90 90 90
Ni 0.000 0.000 0.000
Ni 0.500 0.500 0.500
F 0.000 0.301 0.302
F 0.500 0.199 0.802
F 0.000 0.699 0.698
F 0.500 0.801 0.198 |
Below is a description of a material. | The chemical formula is: BeReSi.
The XRD pattern shows main peaks at: 15.4°(1.0), 31.0°(0.23), 37.2°(0.4), 40.5°(0.81), 47.3°(0.11), 49.2°(0.47), 61.6°(0.17), 67.1°(0.12), 69.3°(0.13), 75.7°(0.11), 77.0°(0.14), 81.4°(0.11), 86.1°(0.13), 87.5°(0.09).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-71248 | 2.79 2.79 5.77
90 90 120
Be 0.000 0.000 0.998
Re 0.667 0.333 0.326
Si 0.333 0.667 0.676 |
Below is a description of a material. | The chemical formula is: FeHg2O3F5.
The XRD pattern shows main peaks at: 14.5°(0.73), 22.6°(0.26), 24.9°(0.25), 27.0°(1.0), 29.0°(0.71), 29.3°(0.23), 33.9°(0.33), 37.1°(0.43), 37.4°(0.31), 38.9°(0.14), 45.4°(0.46), 46.2°(0.18), 51.1°(0.09), 51.8°(0.19), 55.5°(0.24), 57.2°(0.14), 58.7°(0.19), 60.0°(0.1), 71.5°(0.11), 71... | JVASP-141454 | 7.06 7.06 3.93
90 90 119
Fe 0.994 0.006 0.000
Hg 0.492 -0.000 0.500
Hg 0.000 0.508 0.500
O 0.666 0.334 0.500
O 0.329 0.671 0.500
O 0.571 0.429 0.000
F 0.713 0.932 0.000
F 0.275 0.075 0.000
F 0.925 0.725 0.000
F 0.068 0.287 0.000
F 0.994 0.006 0.500 |
Below is a description of a material. | The chemical formula is: Li2MnO2F.
The XRD pattern shows main peaks at: 20.2°(0.09), 21.2°(1.0), 23.5°(0.33), 27.6°(0.71), 32.5°(0.16), 37.2°(0.14), 41.4°(0.16), 43.2°(0.45), 43.9°(0.86), 45.5°(0.05), 49.5°(0.08), 52.9°(0.08), 55.7°(0.08), 57.0°(0.12), 58.3°(0.07), 61.4°(0.08), 63.3°(0.45), 64.2°(0.12), 79.9°(0.08), 80... | JVASP-48966 | 5.08 5.08 5.09
79 100 60
Li 0.253 0.241 0.754
Li 0.568 0.605 0.767
Li 0.395 0.432 0.267
Li 0.759 0.747 0.254
Mn 0.925 0.876 0.750
Mn 0.124 0.075 0.250
O 0.154 0.711 0.497
O 0.289 0.846 0.997
O 0.007 0.474 0.008
O 0.526 0.993 0.508
F 0.659 0.159 0.974
F 0.841 0.341 0.474 |
Below is a description of a material. | The chemical formula is: TbSb2.
The XRD pattern shows main peaks at: 22.8°(0.11), 25.4°(0.15), 28.7°(0.17), 30.5°(0.51), 33.1°(1.0), 35.2°(0.48), 41.9°(0.54), 44.4°(0.1), 49.1°(0.16), 49.8°(0.05), 59.6°(0.1), 61.0°(0.08), 69.8°(0.25), 72.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-151744 | 4.34 4.34 17.88
90 90 91
Tb 0.148 0.148 0.610
Tb 0.352 0.352 0.110
Tb 0.648 0.648 0.890
Tb 0.852 0.852 0.390
Sb 0.144 0.144 0.936
Sb 0.356 0.356 0.436
Sb 0.644 0.644 0.564
Sb 0.856 0.856 0.064
Sb 0.130 0.630 0.750
Sb 0.370 0.870 0.250
Sb 0.870 0.370 0.250
Sb 0.630 0.130 0.750 |
Below is a description of a material. | The chemical formula is: AlCo2Si.
The XRD pattern shows main peaks at: 18.1°(0.54), 34.3°(0.08), 36.7°(0.63), 40.5°(1.0), 41.5°(0.46), 44.7°(0.21), 45.6°(0.1), 51.1°(0.07), 55.8°(0.69), 56.5°(0.31), 73.1°(0.08), 75.0°(0.16), 84.7°(0.1), 86.5°(0.19), 87.7°(0.1).
Generate atomic structure description with lattice lengths... | JVASP-36571 | 9.80 5.52 5.52
27 27 27
Al 0.000 0.000 0.000
Co 0.267 0.000 -0.000
Co 0.733 -0.000 0.000
Si 0.500 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: BiH2.
The XRD pattern shows main peaks at: 12.6°(1.0), 25.3°(0.22), 28.6°(0.2), 31.3°(0.37), 38.5°(0.24), 41.0°(0.12), 43.1°(0.12), 48.5°(0.15), 49.0°(0.11), 68.6°(0.09), 72.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-138225 | 7.04 3.13 3.11
90 89 90
Bi 0.467 0.000 0.136
H -0.023 0.000 -0.255
H -0.044 0.000 0.519 |
Below is a description of a material. | The chemical formula is: SrHg2Bi.
The XRD pattern shows main peaks at: 16.9°(0.08), 30.1°(0.37), 32.0°(0.35), 32.8°(1.0), 44.5°(0.28), 49.5°(0.1), 55.2°(0.26), 57.4°(0.13), 59.0°(0.13), 59.9°(0.06), 62.7°(0.05), 68.5°(0.07), 72.1°(0.07), 74.4°(0.06), 81.8°(0.05), 88.3°(0.08).
Generate atomic structure description with ... | JVASP-81217 | 13.36 8.38 8.38
41 23 23
Sr 0.000 0.000 0.000
Hg 0.752 -0.002 -0.002
Hg 0.248 0.002 0.002
Bi 0.500 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: FeGe.
The XRD pattern shows main peaks at: 20.6°(0.16), 22.1°(0.14), 30.4°(0.28), 36.1°(0.3), 41.9°(0.21), 42.7°(0.22), 45.1°(0.3), 47.9°(1.0), 59.1°(0.14), 61.4°(0.08), 63.3°(0.11), 76.6°(0.17), 82.5°(0.05), 85.3°(0.17).
Generate atomic structure description with lattice lengths, angles, coord... | JVASP-18223 | 4.98 4.98 4.02
90 90 120
Fe 0.000 0.500 0.000
Fe 0.500 0.500 0.000
Fe 0.500 0.000 0.000
Ge 0.000 0.000 0.000
Ge 0.333 0.667 0.500
Ge 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: Nd3Tl.
The XRD pattern shows main peaks at: 31.3°(1.0), 36.2°(0.51), 52.2°(0.4), 62.1°(0.47), 65.2°(0.14), 76.9°(0.06), 85.4°(0.18), 88.1°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-19743 | 4.96 4.96 4.96
90 90 90
Nd 0.000 0.500 0.500
Nd 0.500 0.500 0.000
Nd 0.500 0.000 0.500
Tl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Zn2CuAu.
The XRD pattern shows main peaks at: 25.0°(0.26), 28.9°(0.13), 41.4°(1.0), 59.9°(0.18), 75.4°(0.36).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15248 | 4.37 4.37 4.37
60 59 60
Zn 0.750 0.750 0.750
Zn 0.250 0.250 0.250
Cu 0.500 0.500 0.500
Au 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NdPO4.
The XRD pattern shows main peaks at: 14.3°(0.93), 20.0°(0.72), 25.0°(0.23), 28.9°(1.0), 31.5°(0.77), 37.8°(0.28), 41.2°(0.4), 42.4°(0.12), 46.4°(0.2), 48.3°(0.51), 51.3°(0.16), 52.2°(0.16), 52.9°(0.26), 55.6°(0.13), 59.9°(0.1), 61.4°(0.18), 71.6°(0.15), 73.1°(0.12), 75.3°(0.06).
Generate... | JVASP-98677 | 7.13 7.13 6.39
90 90 120
Nd 0.500 0.000 0.000
Nd -0.000 0.500 0.667
Nd 0.500 0.500 0.333
P 0.500 0.000 0.500
P 0.500 0.500 0.833
P -0.000 0.500 0.167
O 0.308 0.863 0.649
O 0.692 0.555 0.684
O 0.863 0.308 0.018
O 0.445 0.308 0.982
O 0.445 0.137 0.351
O 0.555 0.692 0.982
O 0.555 0.863 0.351
O 0.137 0.445 0.316
O 0.863 0.... |
Below is a description of a material. | The chemical formula is: C3S2O2.
The XRD pattern shows main peaks at: 17.1°(0.3), 19.0°(0.47), 20.3°(0.79), 25.5°(0.35), 27.2°(0.73), 27.7°(0.48), 28.6°(1.0), 30.2°(0.28), 32.7°(0.73), 36.3°(0.11), 38.6°(0.29), 38.9°(0.26), 40.8°(0.12), 41.1°(0.27), 41.9°(0.11), 44.0°(0.19), 48.6°(0.09), 51.5°(0.1), 52.8°(0.14), 56.6°(... | JVASP-112035 | 4.42 5.05 10.43
94 94 94
C 0.670 0.150 0.205
C 0.670 0.650 0.705
C 0.160 0.613 0.804
C 0.160 0.113 0.304
C 0.370 0.264 0.224
C 0.370 0.764 0.724
S 0.250 0.380 0.892
S 0.250 0.880 0.392
S 0.722 0.971 0.074
S 0.722 0.471 0.574
O 0.303 0.468 0.175
O 0.303 0.968 0.675
O 0.872 0.216 0.309
O 0.872 0.716 0.809 |
Below is a description of a material. | The chemical formula is: Cr4CoNiS8.
The XRD pattern shows main peaks at: 25.9°(0.34), 30.5°(1.0), 37.0°(0.45), 48.6°(0.36), 53.3°(0.87), 66.6°(0.09), 78.7°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-170690 | 6.88 6.88 6.88
90 60 120
Cr 0.501 0.501 1.000
Cr 0.501 1.000 1.000
Cr 0.999 1.000 0.501
Cr 0.999 1.000 1.000
Co 0.750 0.375 0.375
Ni 0.250 0.625 0.625
S 0.010 0.766 0.245
S 0.010 0.245 0.245
S 0.490 0.245 0.766
S 0.490 0.245 0.245
S 0.989 0.233 0.756
S 0.989 0.756 0.756
S 0.511 0.756 0.233
S 0.511 0.756 0.756 |
Below is a description of a material. | The chemical formula is: AlV2W.
The XRD pattern shows main peaks at: 21.1°(0.68), 27.4°(0.09), 30.0°(0.13), 34.9°(0.38), 41.1°(1.0), 43.0°(0.45), 48.4°(0.16), 51.8°(0.07), 56.5°(0.28), 61.1°(0.08), 62.5°(0.13), 73.6°(0.22), 77.5°(0.34), 89.2°(0.16).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-189065 | 3.25 4.21 4.21
90 90 90
Al 0.500 0.500 0.500
W 0.500 0.000 -0.000
V -0.000 0.000 0.500
V -0.000 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: PrSb.
The XRD pattern shows main peaks at: 30.4°(0.65), 33.9°(1.0), 43.6°(0.23), 53.4°(0.06), 56.3°(0.46), 62.8°(0.15), 63.3°(0.08), 71.3°(0.11), 71.8°(0.1), 73.8°(0.1), 87.4°(0.06), 88.8°(0.07), 89.8°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and at... | JVASP-19790 | 4.16 4.16 3.43
90 90 90
Pr 0.000 0.000 0.000
Sb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Sr2SbAu.
The XRD pattern shows main peaks at: 22.6°(0.1), 32.2°(1.0), 46.2°(0.18), 57.4°(0.38), 67.4°(0.11), 76.6°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-108969 | 5.56 5.56 5.56
60 60 60
Sr 0.250 0.250 0.250
Sr 0.750 0.750 0.750
Sb 0.000 0.000 0.000
Au 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TiMn5O12.
The XRD pattern shows main peaks at: 19.8°(1.0), 37.4°(0.2), 39.3°(0.22), 40.5°(0.06), 45.8°(0.18), 50.5°(0.17), 61.2°(0.1), 66.3°(0.15), 67.7°(0.06), 69.9°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-30351 | 4.88 4.88 9.14
84 79 60
Ti 0.000 0.000 0.000
Mn 0.145 0.710 0.500
Mn 0.667 0.667 -0.000
Mn 0.333 0.333 0.000
Mn 0.855 0.290 0.500
Mn 0.500 0.000 0.500
O 0.038 0.352 0.890
O 0.314 0.000 0.110
O 0.610 0.352 0.110
O 0.802 0.659 0.601
O 0.126 0.000 0.626
O 0.198 0.341 0.399
O 0.539 0.659 0.399
O 0.686 -0.000 0.890
O 0.390 ... |
Below is a description of a material. | The chemical formula is: Zr5AlSn3.
The XRD pattern shows main peaks at: 11.7°(0.1), 30.3°(0.21), 34.9°(0.83), 35.6°(0.95), 36.7°(1.0), 45.9°(0.29), 47.4°(0.09), 52.1°(0.25), 56.8°(0.21), 62.9°(0.1), 67.4°(0.06), 69.9°(0.1), 74.5°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-165202 | 8.73 8.73 5.91
90 90 120
Zr 0.333 0.667 -0.000
Zr 0.667 0.333 0.500
Zr 0.667 0.333 -0.000
Zr 0.333 0.667 0.500
Zr 0.270 0.000 0.250
Zr 0.270 0.270 0.750
Zr 0.000 0.730 0.750
Zr -0.000 0.270 0.250
Zr 0.730 0.730 0.250
Zr 0.730 -0.000 0.750
Al 0.000 0.000 -0.000
Al 0.000 0.000 0.500
Sn 0.615 0.000 0.250
Sn 0.615 0.615 0.... |
Below is a description of a material. | The chemical formula is: UInPt2.
The XRD pattern shows main peaks at: 20.9°(0.18), 23.9°(0.09), 30.1°(0.33), 37.6°(1.0), 38.4°(0.66), 43.4°(0.19), 48.0°(0.18), 48.9°(0.08), 54.9°(0.26), 62.6°(0.09), 63.3°(0.08), 67.9°(0.18), 68.5°(0.26), 75.4°(0.11), 80.4°(0.12).
Generate atomic structure description with lattice lengt... | JVASP-91597 | 4.78 4.78 8.52
90 90 119
U 0.000 0.000 0.500
U 0.000 0.000 0.000
In 0.667 0.333 0.750
In 0.333 0.667 0.250
Pt 0.667 0.333 0.093
Pt 0.333 0.667 0.907
Pt 0.333 0.667 0.593
Pt 0.667 0.333 0.407 |
Below is a description of a material. | The chemical formula is: HoGePd2.
The XRD pattern shows main peaks at: 31.7°(0.52), 32.2°(0.4), 34.4°(0.25), 35.1°(0.86), 36.7°(1.0), 38.7°(0.45), 40.2°(0.6), 41.4°(0.17), 42.2°(0.15), 43.2°(0.43), 45.5°(0.11), 51.4°(0.17), 52.1°(0.16), 54.1°(0.15), 61.6°(0.13), 64.0°(0.32), 67.1°(0.15), 71.4°(0.14), 76.2°(0.18), 78.2°... | JVASP-169808 | 5.58 7.11 7.35
90 90 90
Ho 0.355 0.750 0.971
Ho 0.645 0.250 0.029
Ho 0.855 0.250 0.529
Ho 0.145 0.750 0.471
Ge 0.645 0.750 0.617
Ge 0.355 0.250 0.383
Ge 0.145 0.250 0.883
Ge 0.855 0.750 0.117
Pd 0.914 0.950 0.814
Pd 0.086 0.050 0.186
Pd 0.414 0.050 0.686
Pd 0.086 0.450 0.186
Pd 0.586 0.950 0.314
Pd 0.914 0.550 0.814
Pd... |
Below is a description of a material. | The chemical formula is: AlTeI7.
The XRD pattern shows main peaks at: 15.1°(0.2), 16.8°(0.11), 17.4°(0.16), 22.6°(1.0), 24.0°(0.14), 24.9°(0.39), 25.4°(0.28), 25.9°(0.59), 26.9°(0.56), 27.3°(0.49), 28.2°(0.39), 28.5°(0.28), 30.8°(0.22), 31.4°(0.26), 32.8°(0.12), 33.5°(0.24), 34.6°(0.12), 35.6°(0.15), 39.9°(0.18), 49.2°... | JVASP-5653 | 7.77 7.40 14.43
90 103 90
Al 0.694 0.999 0.350
Al 0.694 0.001 0.850
Te 0.003 0.598 0.493
Te 0.003 0.402 0.993
I 0.470 0.822 0.225
I 0.470 0.178 0.725
I 0.652 0.340 0.328
I 0.652 0.660 0.828
I 0.666 0.883 0.514
I 0.666 0.117 0.014
I 0.009 0.068 0.828
I 0.951 0.635 0.134
I 0.217 0.845 0.612
I 0.217 0.155 0.112
I 0.276 0.... |
Below is a description of a material. | The chemical formula is: Rh3C.
The XRD pattern shows main peaks at: 24.0°(0.27), 34.2°(0.21), 42.3°(1.0), 49.2°(0.48), 55.5°(0.12), 61.3°(0.09), 72.2°(0.28), 77.3°(0.06), 87.3°(0.33).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126549 | 3.70 3.70 3.70
90 90 90
Rh 0.000 0.000 0.500
Rh 0.500 0.500 0.500
Rh 0.500 0.000 0.000
C 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Zn3Br2.
The XRD pattern shows main peaks at: 8.3°(0.21), 16.7°(0.14), 28.5°(0.46), 29.8°(0.09), 33.2°(0.09), 38.4°(1.0), 50.5°(0.31), 52.0°(0.05), 59.0°(0.05), 65.2°(0.21), 86.8°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-185690 | 3.61 3.61 10.64
90 90 120
Zn 0.333 0.667 0.325
Zn -0.000 0.000 0.500
Zn 0.333 0.667 0.675
Br 0.000 0.000 0.828
Br -0.000 0.000 0.172 |
Below is a description of a material. | The chemical formula is: La2Al3Ge.
The XRD pattern shows main peaks at: 23.5°(0.28), 31.0°(1.0), 40.7°(0.11), 41.2°(0.33), 47.5°(0.09), 52.5°(0.21), 59.3°(0.22), 68.8°(0.2), 75.1°(0.05), 89.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-101181 | 4.38 4.38 8.88
90 90 120
La 0.667 0.333 0.249
La 0.667 0.333 0.751
Al 0.000 0.000 0.500
Al 0.333 0.667 0.000
Al 0.333 0.667 0.500
Ge 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaCdSb.
The XRD pattern shows main peaks at: 19.5°(0.31), 22.5°(0.11), 32.1°(1.0), 37.8°(0.18), 46.0°(0.19), 50.4°(0.07), 57.1°(0.39), 61.0°(0.05), 67.0°(0.12), 70.5°(0.05), 76.2°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-66097 | 5.58 5.58 5.58
60 60 60
Ba 0.750 0.750 0.750
Cd 0.000 0.000 0.000
Sb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ca2BeBi.
The XRD pattern shows main peaks at: 14.1°(0.79), 19.9°(0.69), 24.5°(0.41), 28.4°(1.0), 31.8°(0.49), 35.0°(0.5), 40.6°(0.75), 43.1°(0.22), 45.6°(0.19), 48.0°(0.24), 50.3°(0.26), 52.5°(0.09), 54.6°(0.29), 60.7°(0.13), 62.8°(0.13), 64.6°(0.1), 66.5°(0.26), 68.3°(0.12), 73.8°(0.21), 77.4°... | JVASP-70958 | 4.45 4.45 6.28
90 90 90
Ca 0.000 0.000 0.913
Ca 0.500 0.500 0.342
Be 0.000 0.000 0.410
Bi 0.500 0.500 0.835 |
Below is a description of a material. | The chemical formula is: TbBa2IrO6.
The XRD pattern shows main peaks at: 21.1°(0.05), 30.0°(1.0), 42.9°(0.3), 53.2°(0.44), 62.2°(0.17), 70.6°(0.2), 78.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-21786 | 5.97 5.97 5.97
60 60 60
Tb 0.500 0.500 0.500
Ba 0.250 0.250 0.250
Ba 0.750 0.750 0.750
Ir 0.000 0.000 0.000
O 0.236 0.764 0.764
O 0.236 0.764 0.236
O 0.764 0.236 0.764
O 0.236 0.236 0.764
O 0.764 0.236 0.236
O 0.764 0.764 0.236 |
Below is a description of a material. | The chemical formula is: CdC.
The XRD pattern shows main peaks at: 29.7°(1.0), 31.4°(0.24), 43.8°(0.76), 52.8°(0.24), 61.7°(0.12), 62.7°(0.21), 70.9°(0.19), 73.5°(0.15), 85.5°(0.1), 88.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-127729 | 3.47 3.47 2.85
90 90 120
Cd 0.333 0.667 0.250
C 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: MgMoF6.
The XRD pattern shows main peaks at: 19.1°(0.15), 21.0°(0.36), 23.8°(1.0), 32.7°(0.25), 35.0°(0.08), 38.2°(0.07), 40.2°(0.34), 42.8°(0.07), 48.7°(0.17), 53.3°(0.29), 56.4°(0.13), 62.8°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-8301 | 5.50 5.50 5.50
55 55 55
Mg 0.500 0.500 0.500
Mo 0.000 0.000 0.000
F 0.372 0.125 0.752
F 0.125 0.752 0.372
F 0.248 0.628 0.875
F 0.875 0.248 0.628
F 0.628 0.875 0.248
F 0.752 0.372 0.125 |
Below is a description of a material. | The chemical formula is: ScI3.
The XRD pattern shows main peaks at: 24.6°(0.05), 26.1°(0.5), 26.7°(0.37), 30.4°(1.0), 35.0°(0.61), 36.6°(0.17), 44.0°(0.17), 44.6°(0.36), 50.3°(0.2), 52.2°(0.17), 57.9°(0.17), 60.0°(0.29), 73.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and at... | JVASP-124516 | 3.63 3.63 10.01
90 90 90
Sc 0.250 0.250 0.125
I 0.250 0.250 0.625
I 0.750 0.750 0.304
I 0.750 0.750 0.946 |
Below is a description of a material. | The chemical formula is: BaSr3.
The XRD pattern shows main peaks at: 24.2°(0.22), 25.5°(0.27), 27.4°(1.0), 35.4°(0.17), 42.5°(0.19), 46.1°(0.23), 50.2°(0.22), 51.3°(0.17), 64.5°(0.08), 69.7°(0.09), 72.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37892 | 8.50 8.50 6.99
90 90 120
Ba 0.333 0.667 0.250
Ba 0.667 0.333 0.750
Sr 0.667 0.834 0.750
Sr 0.166 0.333 0.750
Sr 0.166 0.834 0.750
Sr 0.333 0.166 0.250
Sr 0.834 0.667 0.250
Sr 0.834 0.166 0.250 |
Below is a description of a material. | The chemical formula is: CaGe2Pt2.
The XRD pattern shows main peaks at: 8.6°(0.07), 17.3°(0.52), 22.2°(0.62), 26.1°(0.2), 26.9°(0.23), 30.4°(0.5), 33.4°(0.48), 34.0°(0.94), 41.6°(0.93), 45.4°(0.18), 46.2°(1.0), 47.6°(0.16), 49.2°(0.22), 49.8°(0.07), 54.3°(0.21), 60.3°(0.29), 66.3°(0.17), 71.1°(0.22), 79.1°(0.4).
Genera... | JVASP-178369 | 4.34 4.34 10.23
90 90 90
Ca 0.750 0.746 0.251
Ca 0.250 0.246 0.749
Ge 0.250 0.246 0.129
Ge 0.750 0.246 0.500
Ge 0.250 0.746 0.500
Ge 0.750 0.746 0.871
Pt 0.250 0.746 0.000
Pt 0.250 0.246 0.370
Pt 0.750 0.746 0.630
Pt 0.750 0.246 -0.000 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.