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: PtKr.
The XRD pattern shows main peaks at: 12.7°(0.38), 25.7°(0.57), 35.1°(0.27), 37.4°(1.0), 43.9°(0.29), 52.7°(0.08), 53.4°(0.37), 62.9°(0.15), 64.9°(0.1), 69.1°(0.22), 75.5°(0.14), 78.3°(0.12), 86.5°(0.13), 87.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coord... | JVASP-127850 | 2.96 2.96 6.94
90 90 119
Pt 0.333 0.667 0.250
Kr 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: ThSiS.
The XRD pattern shows main peaks at: 20.6°(0.64), 23.2°(0.95), 27.5°(1.0), 31.1°(0.18), 32.3°(0.61), 34.6°(0.28), 38.6°(0.92), 43.4°(0.6), 46.3°(0.36), 51.1°(0.24), 52.4°(0.25), 54.7°(0.32), 56.8°(0.13), 64.0°(0.13), 65.3°(0.37), 67.5°(0.13), 76.8°(0.12), 80.5°(0.23), 82.5°(0.12), 83.7°(... | JVASP-93876 | 3.93 3.93 9.06
102 102 90
Th 0.862 0.862 0.724
Th 0.138 0.138 0.276
Si 0.500 0.000 0.000
Si 0.000 0.500 0.000
S 0.688 0.688 0.377
S 0.312 0.312 0.623 |
Below is a description of a material. | The chemical formula is: Ba2Pt.
The XRD pattern shows main peaks at: 20.0°(0.39), 32.9°(1.0), 38.8°(0.23), 47.2°(0.18), 58.7°(0.35), 69.0°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-178655 | 5.45 5.45 5.44
120 90 60
Ba 0.684 0.475 0.646
Ba 0.184 0.475 0.146
Pt 0.934 0.975 0.896 |
Below is a description of a material. | The chemical formula is: LaCeRh4.
The XRD pattern shows main peaks at: 33.2°(0.4), 39.2°(1.0), 41.0°(0.34), 59.3°(0.12), 63.3°(0.34), 69.7°(0.29), 83.0°(0.1), 84.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110225 | 5.40 5.40 5.40
60 60 60
La 0.000 0.000 0.000
Ce 0.750 0.750 0.750
Rh 0.375 0.375 0.375
Rh 0.375 0.874 0.375
Rh 0.874 0.375 0.375
Rh 0.375 0.375 0.874 |
Below is a description of a material. | The chemical formula is: Na2Si4Cu2O11.
The XRD pattern shows main peaks at: 10.8°(1.0), 14.4°(0.36), 16.6°(0.24), 17.5°(0.13), 19.3°(0.23), 20.3°(0.16), 22.1°(0.33), 24.2°(0.45), 24.9°(0.11), 29.2°(0.11), 30.2°(0.24), 30.7°(0.12), 33.2°(0.24), 33.8°(0.15), 34.7°(0.15), 35.3°(0.18), 36.5°(0.35), 38.6°(0.14), 47.7°(0.08)... | JVASP-85945 | 5.23 6.35 8.35
97 97 100
Na 0.873 0.353 0.193
Na 0.127 0.647 0.807
Si 0.409 0.655 0.187
Si 0.010 0.134 0.680
Si 0.591 0.345 0.813
Si 0.300 0.111 0.071
Cu 0.990 0.866 0.320
Cu 0.700 0.889 0.929
O 0.768 0.269 0.672
O 0.727 0.589 0.897
O 0.232 0.731 0.328
O 0.001 0.025 0.184
O 0.716 0.675 0.280
O 0.402 0.825 0.053
O 0.598... |
Below is a description of a material. | The chemical formula is: Sc2Co.
The XRD pattern shows main peaks at: 20.1°(0.56), 35.9°(0.98), 37.9°(0.65), 40.9°(0.4), 43.3°(1.0), 46.0°(0.6), 63.7°(0.24), 66.5°(0.09), 72.5°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18669 | 5.23 5.23 5.23
106 106 114
Sc 0.321 0.821 0.143
Sc 0.821 0.679 0.500
Sc 0.679 0.179 0.857
Sc 0.179 0.321 0.500
Co 0.750 0.750 -0.000
Co 0.250 0.250 0.000 |
Below is a description of a material. | The chemical formula is: Sc3RhC4.
The XRD pattern shows main peaks at: 14.4°(0.33), 21.1°(0.25), 27.3°(0.08), 29.1°(0.11), 34.4°(0.14), 36.3°(1.0), 40.2°(0.2), 42.0°(0.17), 44.7°(0.31), 50.4°(0.11), 54.0°(0.18), 61.4°(0.09), 62.6°(0.06), 69.5°(0.07), 70.6°(0.27), 72.4°(0.06), 77.1°(0.06), 86.2°(0.07).
Generate atomic s... | JVASP-91794 | 3.39 4.48 6.75
109 104 90
Sc 0.500 0.500 0.000
Sc 0.311 0.811 0.622
Sc 0.689 0.189 0.378
Rh 0.000 0.000 0.000
C 0.871 0.211 0.742
C 0.129 0.789 0.258
C 0.129 0.469 0.258
C 0.871 0.531 0.742 |
Below is a description of a material. | The chemical formula is: ZnAg2O4.
The XRD pattern shows main peaks at: 18.3°(0.3), 28.8°(1.0), 31.4°(0.31), 33.2°(0.44), 33.6°(0.73), 37.4°(0.33), 43.1°(0.19), 46.6°(0.12), 50.8°(0.29), 51.4°(0.27), 57.1°(0.13), 59.5°(0.21), 60.3°(0.08), 61.0°(0.09), 61.5°(0.09), 65.5°(0.08), 67.2°(0.09), 68.8°(0.08), 70.5°(0.09), 75.6... | JVASP-49809 | 6.14 6.48 6.22
103 119 61
Zn 0.875 0.250 0.250
Zn 0.125 0.750 0.750
Ag 0.507 0.986 0.250
Ag 0.757 0.486 0.750
Ag 0.243 0.514 0.250
Ag 0.493 0.014 0.750
O 0.871 0.498 0.116
O 0.746 0.998 0.616
O 0.745 0.002 0.116
O 0.630 0.498 0.384
O 0.255 0.998 0.884
O 0.370 0.502 0.616
O 0.254 0.002 0.384
O 0.129 0.502 0.884 |
Below is a description of a material. | The chemical formula is: TaTc.
The XRD pattern shows main peaks at: 21.2°(0.08), 34.2°(0.33), 40.6°(1.0), 43.3°(0.17), 56.3°(0.16), 61.3°(0.2), 76.1°(0.15), 77.6°(0.14), 77.9°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-124216 | 3.03 3.03 4.18
90 90 120
Ta 0.667 0.333 0.250
Tc 0.333 0.667 0.750 |
Below is a description of a material. | The chemical formula is: LaTa2Be.
The XRD pattern shows main peaks at: 22.7°(0.27), 26.2°(0.09), 37.4°(1.0), 44.2°(0.16), 54.0°(0.16), 59.2°(0.06), 67.5°(0.36), 72.2°(0.05), 79.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-68045 | 4.81 4.81 4.81
119 119 90
La 0.750 0.250 0.500
Ta 0.000 0.000 0.000
Ta 0.250 0.750 0.500
Be 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: NaS2O6.
The XRD pattern shows main peaks at: 18.6°(0.09), 23.9°(0.32), 25.6°(1.0), 32.6°(0.09), 33.1°(0.16), 33.6°(0.08), 34.4°(0.46), 35.7°(0.06), 37.0°(0.23), 37.4°(0.22), 37.9°(0.2), 39.6°(0.25), 59.2°(0.11), 63.0°(0.06).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-133348 | 5.22 5.33 10.83
61 90 90
Na 0.000 0.000 0.000
Na 0.500 0.000 0.500
S 0.800 0.661 0.333
S 0.200 0.339 0.667
S 0.300 0.339 0.167
S 0.700 0.661 0.833
O 0.256 0.328 0.538
O 0.744 0.672 0.462
O 0.736 0.924 0.701
O 0.264 0.076 0.299
O 0.236 0.076 0.799
O 0.240 0.607 0.167
O 0.760 0.393 0.833
O 0.244 0.328 0.038
O 0.260 0.607... |
Below is a description of a material. | The chemical formula is: ScCdAg2.
The XRD pattern shows main peaks at: 22.9°(0.08), 37.8°(1.0), 54.5°(0.17), 68.2°(0.34), 80.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40240 | 4.77 4.77 4.77
60 60 60
Sc 0.750 0.750 0.750
Cd 0.250 0.250 0.250
Ag 0.000 0.000 0.000
Ag 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ba4ZrIn.
The XRD pattern shows main peaks at: 15.3°(0.12), 25.1°(0.2), 29.5°(1.0), 30.9°(0.43), 35.8°(0.08), 44.2°(0.08), 47.0°(0.35), 51.5°(0.33), 60.5°(0.12), 61.2°(0.19), 72.3°(0.22), 75.8°(0.05), 83.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64301 | 7.10 7.10 7.10
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
Zr 0.000 0.000 0.000
In 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: NdAl3B4O12.
The XRD pattern shows main peaks at: 16.3°(0.67), 18.9°(0.43), 25.0°(0.61), 26.6°(0.24), 31.5°(0.4), 32.9°(1.0), 38.2°(0.53), 41.8°(0.35), 46.3°(0.14), 51.4°(0.18), 54.1°(0.27), 54.9°(0.16), 72.5°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates... | JVASP-58362 | 5.96 5.96 5.96
104 104 104
Nd 0.000 0.000 0.000
Al 0.000 0.556 0.444
Al 0.444 0.000 0.556
Al 0.556 0.444 -0.000
B 0.059 0.500 0.941
B 0.500 0.500 0.500
B 0.941 0.059 0.500
B 0.500 0.941 0.059
O 0.774 0.028 0.621
O 0.621 0.774 0.028
O 0.028 0.621 0.774
O 0.352 0.648 0.500
O 0.648 0.500 0.352
O 0.090 0.910 0.500
O 0.500 ... |
Below is a description of a material. | The chemical formula is: TmCu2S2.
The XRD pattern shows main peaks at: 14.3°(0.22), 26.0°(0.07), 29.7°(1.0), 39.1°(0.75), 43.8°(0.14), 45.8°(0.54), 55.6°(0.13), 61.8°(0.17), 65.2°(0.27), 66.1°(0.09), 80.2°(0.16), 82.7°(0.09), 84.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-35818 | 3.96 3.96 6.21
89 90 119
Tm 0.000 0.000 0.000
Cu 0.667 0.333 0.672
Cu 0.333 0.667 0.328
S 0.667 0.333 0.261
S 0.333 0.667 0.739 |
Below is a description of a material. | The chemical formula is: MgPH.
The XRD pattern shows main peaks at: 26.7°(1.0), 44.4°(0.71), 52.5°(0.39), 64.5°(0.11), 71.1°(0.15), 81.7°(0.22), 87.8°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-115074 | 4.08 4.08 4.08
60 60 60
Mg 0.250 0.250 0.250
P 0.000 0.000 0.000
H 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Rb3Br2Cl.
The XRD pattern shows main peaks at: 26.3°(1.0), 37.6°(0.79), 46.5°(0.28), 54.2°(0.09), 61.2°(0.25), 67.8°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105416 | 10.69 10.69 10.69
154 154 36
Rb 0.663 0.663 -0.000
Rb 0.000 0.000 0.000
Rb 0.337 0.337 0.000
Br 0.833 0.833 -0.000
Br 0.167 0.167 0.000
Cl 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Tm2AlSi2.
The XRD pattern shows main peaks at: 18.7°(0.08), 20.8°(0.34), 27.0°(0.73), 31.2°(0.26), 34.3°(1.0), 35.2°(0.23), 37.8°(0.34), 38.7°(0.21), 40.0°(0.15), 42.3°(0.09), 44.8°(0.17), 49.9°(0.07), 53.1°(0.15), 55.7°(0.11), 56.2°(0.1), 57.6°(0.17), 58.2°(0.08), 58.7°(0.08), 60.1°(0.18), 68.... | JVASP-16255 | 4.04 5.52 5.52
62 68 68
Tm 0.788 0.712 0.712
Tm 0.212 0.288 0.288
Al 0.000 0.000 0.000
Si 0.500 0.290 0.710
Si 0.500 0.710 0.290 |
Below is a description of a material. | The chemical formula is: LiAg2As2.
The XRD pattern shows main peaks at: 15.6°(0.75), 22.2°(0.5), 31.5°(0.11), 33.5°(1.0), 42.1°(0.51), 43.7°(0.85), 45.2°(0.35), 48.1°(0.26), 61.1°(0.17), 63.5°(0.17), 65.8°(0.21), 71.5°(0.2), 78.1°(0.29), 81.3°(0.2).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-158237 | 4.29 4.29 6.43
109 109 90
Li 0.000 0.000 0.000
Ag 0.750 0.250 0.500
Ag 0.250 0.750 0.500
As 0.606 0.606 0.213
As 0.394 0.394 0.787 |
Below is a description of a material. | The chemical formula is: CaFeO3.
The XRD pattern shows main peaks at: 23.8°(0.22), 33.9°(1.0), 48.7°(0.46), 60.8°(0.27), 71.3°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-141794 | 5.27 5.31 7.47
90 90 90
Ca 0.507 0.538 0.750
Ca 0.493 0.462 0.250
Ca 0.993 0.038 0.750
Ca 0.007 0.962 0.250
Fe -0.000 0.500 -0.000
Fe 0.000 0.500 0.500
Fe 0.500 0.000 0.500
Fe 0.500 -0.000 0.000
O 0.787 0.787 0.966
O 0.287 0.713 0.466
O 0.787 0.787 0.534
O 0.713 0.287 0.966
O 0.213 0.213 0.466
O 0.935 0.510 0.250
O 0.5... |
Below is a description of a material. | The chemical formula is: TiNb2Se4.
The XRD pattern shows main peaks at: 14.0°(0.32), 15.8°(0.12), 30.9°(0.15), 31.9°(0.51), 32.2°(1.0), 33.3°(0.14), 39.1°(0.16), 39.4°(0.2), 40.7°(0.33), 41.4°(0.6), 43.5°(0.2), 44.6°(0.09), 47.2°(0.09), 50.2°(0.33), 52.3°(0.27), 53.2°(0.14), 58.5°(0.1), 62.6°(0.14), 76.8°(0.08), 81.2°(... | JVASP-35466 | 3.49 6.39 7.19
114 104 90
Ti 0.000 0.000 0.000
Nb 0.257 0.324 0.514
Nb 0.743 0.676 0.486
Se 0.100 0.443 0.200
Se 0.900 0.557 0.800
Se 0.365 0.028 0.730
Se 0.635 0.972 0.270 |
Below is a description of a material. | The chemical formula is: Ba2ErReO6.
The XRD pattern shows main peaks at: 30.1°(1.0), 43.1°(0.25), 53.4°(0.42), 62.5°(0.18), 70.9°(0.18), 78.9°(0.06), 86.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106292 | 5.94 5.94 5.94
60 60 60
Ba 0.250 0.250 0.250
Ba 0.750 0.750 0.750
Er 0.500 0.500 0.500
Re 0.000 0.000 0.000
O 0.763 0.237 0.237
O 0.237 0.763 0.763
O 0.237 0.763 0.237
O 0.763 0.237 0.763
O 0.237 0.237 0.763
O 0.763 0.763 0.237 |
Below is a description of a material. | The chemical formula is: ErCo2Ge2.
The XRD pattern shows main peaks at: 24.2°(0.11), 32.1°(0.33), 35.2°(1.0), 35.8°(0.06), 36.9°(0.97), 46.0°(0.6), 51.0°(0.34), 59.2°(0.47), 65.0°(0.2), 67.1°(0.18), 71.1°(0.24), 75.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15585 | 3.94 3.94 5.74
110 110 90
Er 0.000 0.000 0.000
Co 0.750 0.250 0.500
Co 0.250 0.750 0.500
Ge 0.627 0.627 0.254
Ge 0.373 0.373 0.746 |
Below is a description of a material. | The chemical formula is: SnTePbSe.
The XRD pattern shows main peaks at: 23.4°(0.06), 24.4°(0.09), 28.3°(1.0), 30.9°(0.06), 40.4°(0.69), 50.1°(0.27), 58.5°(0.12), 66.3°(0.32), 73.6°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110170 | 7.73 7.73 7.73
33 33 33
Sn 0.495 0.495 0.495
Te 0.247 0.247 0.247
Pb 0.006 0.006 0.006
Se 0.752 0.752 0.752 |
Below is a description of a material. | The chemical formula is: TmGa3.
The XRD pattern shows main peaks at: 25.8°(0.24), 28.7°(0.1), 33.3°(0.26), 39.0°(1.0), 40.0°(0.2), 44.6°(0.06), 53.0°(0.13), 59.5°(0.17), 65.9°(0.05), 71.9°(0.16), 73.5°(0.13), 74.1°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99573 | 6.21 6.21 4.51
90 90 120
Tm 0.333 0.667 0.750
Tm 0.667 0.333 0.250
Ga 0.151 0.301 0.250
Ga 0.699 0.849 0.250
Ga 0.151 0.849 0.250
Ga 0.849 0.699 0.750
Ga 0.301 0.151 0.750
Ga 0.849 0.151 0.750 |
Below is a description of a material. | The chemical formula is: Sr2CdHg.
The XRD pattern shows main peaks at: 13.3°(0.14), 14.6°(0.09), 26.1°(1.0), 26.8°(0.36), 29.4°(0.12), 37.8°(0.82), 46.2°(0.18), 54.2°(0.23), 61.0°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-76910 | 13.31 7.73 7.73
29 30 30
Sr 0.742 -0.000 0.000
Sr 0.258 0.000 -0.000
Cd 0.000 0.000 0.000
Hg 0.500 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: HoMoClO4.
The XRD pattern shows main peaks at: 13.6°(0.7), 18.2°(0.59), 24.7°(1.0), 25.9°(0.6), 27.4°(0.1), 28.3°(0.12), 28.9°(0.57), 29.5°(0.65), 30.8°(0.15), 33.9°(0.12), 34.9°(0.44), 36.1°(0.28), 41.7°(0.21), 43.3°(0.15), 46.2°(0.47), 46.5°(0.24), 47.2°(0.23), 50.5°(0.36), 59.3°(0.15), 60.2°... | JVASP-57364 | 6.26 6.26 6.83
75 75 70
Ho 0.222 0.222 0.891
Ho 0.778 0.778 0.109
Mo 0.637 0.637 0.730
Mo 0.363 0.363 0.270
Cl 0.009 0.009 0.238
Cl 0.991 0.991 0.762
O 0.543 0.543 0.200
O 0.705 0.705 0.463
O 0.510 0.891 0.846
O 0.891 0.510 0.846
O 0.295 0.295 0.537
O 0.490 0.109 0.154
O 0.109 0.490 0.154
O 0.457 0.457 0.800 |
Below is a description of a material. | The chemical formula is: ZnGaCuSe3.
The XRD pattern shows main peaks at: 27.2°(1.0), 45.2°(0.63), 53.5°(0.37), 65.8°(0.09), 72.5°(0.09), 83.3°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-170019 | 4.02 5.69 6.95
114 106 90
Zn 0.664 0.663 0.328
Ga 0.336 0.348 0.672
Cu -0.000 0.990 -0.001
Se 0.500 0.757 0.000
Se 0.164 0.407 0.328
Se 0.836 0.085 0.673 |
Below is a description of a material. | The chemical formula is: Ho2ZnIn.
The XRD pattern shows main peaks at: 24.5°(0.08), 34.9°(1.0), 50.1°(0.18), 62.5°(0.37), 73.6°(0.11), 84.1°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-42873 | 5.15 5.15 5.15
60 60 60
Ho 0.000 0.000 0.000
Ho 0.500 0.500 0.500
Zn 0.750 0.750 0.750
In 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LiHfAu.
The XRD pattern shows main peaks at: 22.2°(0.69), 39.0°(0.65), 39.3°(1.0), 45.3°(0.11), 56.5°(0.35), 61.2°(0.08), 70.8°(0.35), 80.2°(0.18), 83.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-183549 | 4.62 4.62 2.80
90 90 120
Li 0.667 0.333 0.500
Hf 0.333 0.667 0.500
Au -0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: UMo.
The XRD pattern shows main peaks at: 18.4°(0.48), 31.2°(0.05), 34.6°(0.15), 35.3°(1.0), 36.6°(0.12), 37.4°(0.7), 38.2°(0.1), 40.8°(0.07), 42.3°(0.38), 43.3°(0.08), 46.6°(0.44), 61.8°(0.05), 64.8°(0.22), 67.1°(0.06), 68.8°(0.07), 74.5°(0.09), 75.6°(0.05), 87.8°(0.08).
Generate atomic struct... | JVASP-91566 | 3.00 5.19 11.64
124 90 90
U 0.669 0.742 0.621
U 0.169 0.258 0.879
U 0.331 0.258 0.379
U 0.831 0.742 0.121
Mo 0.692 0.251 0.126
Mo 0.192 0.749 0.374
Mo 0.308 0.749 0.874
Mo 0.808 0.251 0.626 |
Below is a description of a material. | The chemical formula is: CoS.
The XRD pattern shows main peaks at: 30.5°(0.06), 32.4°(0.55), 45.1°(1.0), 57.8°(0.27), 63.5°(0.07), 67.9°(0.06), 73.1°(0.08), 76.2°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-129179 | 3.19 3.19 2.93
90 90 119
Co 0.667 0.333 0.750
S 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: SrOsO3.
The XRD pattern shows main peaks at: 22.3°(0.26), 31.8°(1.0), 45.5°(0.3), 51.3°(0.11), 56.6°(0.43), 66.3°(0.17), 75.4°(0.18), 84.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40300 | 3.98 3.98 3.98
90 90 90
Sr 0.000 0.000 0.000
Os 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: Y2MgTiO6.
The XRD pattern shows main peaks at: 23.1°(0.24), 25.9°(0.26), 31.9°(0.23), 33.0°(1.0), 33.8°(0.29), 39.3°(0.08), 39.8°(0.1), 41.4°(0.09), 42.5°(0.1), 47.1°(0.24), 47.5°(0.21), 48.2°(0.11), 48.7°(0.17), 53.3°(0.25), 57.5°(0.08), 58.4°(0.12), 59.8°(0.17), 64.2°(0.11), 67.9°(0.05), 69.0... | JVASP-143671 | 5.61 5.31 9.29
55 90 90
Y 0.067 0.730 0.752
Y 0.933 0.270 0.248
Y 0.567 0.270 0.748
Y 0.433 0.730 0.252
Mg 0.500 0.500 -0.000
Mg 0.000 0.500 0.500
Ti 0.500 -0.000 0.500
Ti 0.000 0.000 0.000
O 0.689 0.356 0.444
O 0.311 0.644 0.556
O 0.703 0.754 0.061
O 0.297 0.246 0.939
O 0.203 0.246 0.439
O 0.542 0.130 0.256
O 0.042 0.... |
Below is a description of a material. | The chemical formula is: TiInNi4.
The XRD pattern shows main peaks at: 22.7°(0.08), 26.3°(0.08), 37.5°(0.34), 44.3°(1.0), 46.4°(0.34), 67.7°(0.11), 72.4°(0.26), 80.1°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-183157 | 4.79 4.79 4.79
60 60 60
Ti -0.000 -0.000 -0.000
In 0.750 0.750 0.750
Ni 0.375 0.375 0.876
Ni 0.375 0.876 0.375
Ni 0.876 0.375 0.375
Ni 0.375 0.375 0.375 |
Below is a description of a material. | The chemical formula is: LiIn2CuSe4.
The XRD pattern shows main peaks at: 16.8°(0.17), 26.1°(1.0), 27.2°(0.1), 34.9°(0.11), 43.3°(0.67), 51.4°(0.33), 63.1°(0.08), 69.3°(0.13), 79.6°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91532 | 5.90 5.90 7.24
114 114 90
Li 0.250 0.750 0.500
In 0.500 0.500 0.000
In 0.750 0.250 0.500
Cu 0.000 0.000 0.000
Se 0.632 0.105 0.755
Se 0.122 0.650 0.755
Se 0.895 0.878 0.245
Se 0.350 0.368 0.245 |
Below is a description of a material. | The chemical formula is: HoMgAg2.
The XRD pattern shows main peaks at: 22.2°(0.28), 36.7°(1.0), 52.8°(0.18), 66.0°(0.36), 78.0°(0.1), 89.4°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105779 | 4.90 4.90 4.90
60 60 60
Ho 0.500 0.500 0.500
Mg 0.000 0.000 0.000
Ag 0.250 0.250 0.250
Ag 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: MnCl.
The XRD pattern shows main peaks at: 25.1°(1.0), 27.7°(0.96), 37.7°(0.69), 44.1°(0.68), 51.4°(0.13), 52.9°(0.82), 57.2°(0.1), 59.4°(0.16), 63.4°(0.13), 70.1°(0.09), 74.9°(0.25), 76.9°(0.14), 81.2°(0.11), 87.8°(0.18).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-139483 | 4.10 4.10 3.22
90 90 120
Mn 0.000 0.000 0.000
Cl 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: TaF5.
The XRD pattern shows main peaks at: 16.3°(1.0), 21.4°(0.49), 25.9°(0.55), 27.0°(0.38), 32.9°(0.09), 33.8°(0.37), 35.0°(0.17), 39.6°(0.11), 41.4°(0.18), 46.8°(0.12), 48.8°(0.15), 50.3°(0.14), 51.4°(0.19), 53.2°(0.08), 53.9°(0.15), 55.3°(0.13), 57.0°(0.15), 58.0°(0.09), 69.6°(0.08), 71.1°(... | JVASP-9921 | 3.63 5.73 8.31
90 90 108
Ta 0.500 0.000 0.500
Ta 0.500 0.000 0.000
F 0.470 0.940 0.250
F 0.530 0.060 0.750
F 0.076 0.153 0.585
F 0.924 0.847 0.415
F 0.339 0.677 0.916
F 0.661 0.323 0.084
F 0.661 0.323 0.416
F 0.339 0.677 0.584
F 0.076 0.153 0.915
F 0.924 0.847 0.085 |
Below is a description of a material. | The chemical formula is: SiCCl.
The XRD pattern shows main peaks at: 13.7°(1.0), 18.6°(0.54), 19.4°(0.33), 23.2°(0.54), 27.0°(0.28), 30.9°(0.16), 36.3°(0.21), 37.8°(0.07), 39.3°(0.06), 40.4°(0.09), 41.8°(0.07), 42.8°(0.07), 43.9°(0.09), 46.2°(0.11), 48.4°(0.11), 49.6°(0.07), 57.6°(0.05), 60.4°(0.05).
Generate atomic st... | JVASP-117890 | 6.48 6.48 4.76
90 90 90
Si -0.015 0.259 0.000
C -0.035 -0.025 0.000
Cl 0.258 -0.016 0.000 |
Below is a description of a material. | The chemical formula is: Mn2BeCo.
The XRD pattern shows main peaks at: 26.0°(0.11), 29.1°(0.28), 37.0°(0.09), 45.8°(1.0), 47.9°(0.06), 53.3°(0.31), 61.9°(0.06), 78.9°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-68204 | 4.20 4.20 4.20
131 131 70
Mn 0.000 0.000 0.000
Mn 0.250 0.750 0.500
Be 0.500 0.500 0.000
Co 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: TiBe12.
The XRD pattern shows main peaks at: 17.2°(0.98), 24.4°(0.31), 24.7°(0.8), 35.0°(1.0), 39.0°(0.38), 43.1°(0.53), 43.8°(0.14), 47.3°(0.13), 50.1°(0.84), 50.7°(0.48), 53.2°(0.1), 60.1°(0.17), 65.2°(0.09), 68.1°(0.17), 73.5°(0.11), 74.0°(0.13), 74.7°(0.09), 81.8°(0.09), 83.9°(0.11), 85.1°(... | JVASP-153965 | 5.56 5.56 5.56
97 97 136
Ti 0.000 0.000 0.000
Be 0.000 0.500 0.000
Be 0.500 0.000 0.000
Be 0.500 0.500 0.500
Be -0.000 -0.000 0.500
Be 0.649 0.000 0.649
Be 0.351 0.000 0.351
Be -0.000 0.351 0.351
Be -0.000 0.649 0.649
Be 0.718 0.500 0.218
Be 0.282 0.500 0.782
Be 0.500 0.282 0.782
Be 0.500 0.718 0.218 |
Below is a description of a material. | The chemical formula is: Y2BeIn.
The XRD pattern shows main peaks at: 17.5°(0.15), 22.3°(0.25), 29.1°(0.1), 33.7°(0.09), 34.2°(1.0), 35.5°(0.22), 41.7°(0.25), 45.5°(0.06), 46.6°(0.05), 47.8°(0.06), 55.9°(0.22), 60.4°(0.09), 62.9°(0.15), 71.2°(0.2), 72.0°(0.1).
Generate atomic structure description with lattice lengths,... | JVASP-68597 | 5.91 5.91 5.91
136 136 62
Y 0.000 0.000 0.000
Y 0.250 0.750 0.500
Be 0.500 0.500 0.000
In 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: CaZrS3.
The XRD pattern shows main peaks at: 17.9°(0.79), 25.4°(0.95), 31.2°(0.1), 36.2°(1.0), 40.6°(0.39), 44.7°(0.44), 52.1°(0.66), 55.5°(0.19), 58.8°(0.19), 65.0°(0.21), 68.0°(0.07), 71.0°(0.21), 76.7°(0.1), 79.6°(0.1), 82.4°(0.09), 87.9°(0.3).
Generate atomic structure description with latt... | JVASP-113571 | 4.97 4.97 4.97
90 90 90
Ca 0.000 0.000 0.000
Zr 0.500 0.500 0.500
S 0.500 0.500 0.000
S 0.500 0.000 0.500
S 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: LiBeGe2.
The XRD pattern shows main peaks at: 24.1°(0.65), 31.7°(0.69), 40.2°(1.0), 45.5°(0.34), 49.3°(0.13), 52.1°(0.35), 59.8°(0.23), 66.3°(0.11), 69.3°(0.19), 71.6°(0.13), 75.4°(0.1), 80.4°(0.23), 86.0°(0.1), 86.9°(0.1).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-72280 | 3.99 3.99 3.70
90 90 90
Li 0.500 0.500 0.500
Be 0.000 0.000 0.500
Ge 0.500 0.000 0.000
Ge 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Ta3O7F.
The XRD pattern shows main peaks at: 16.4°(0.08), 22.9°(1.0), 27.5°(0.66), 28.4°(0.87), 36.1°(0.44), 36.8°(0.6), 43.6°(0.14), 46.9°(0.22), 49.1°(0.24), 49.9°(0.15), 54.9°(0.28), 55.7°(0.28), 56.7°(0.09), 62.0°(0.15), 66.9°(0.13), 70.3°(0.17), 76.6°(0.08), 78.3°(0.1), 80.4°(0.12), 81.1°(... | JVASP-50802 | 6.30 6.30 3.88
90 90 62
Ta 0.000 0.000 0.000
Ta 0.302 0.302 0.000
Ta 0.698 0.698 0.000
O 0.045 0.662 0.000
O 0.338 0.955 0.000
O 0.000 0.000 0.500
O 0.314 0.314 0.500
O 0.686 0.686 0.500
O 0.955 0.338 0.000
O 0.662 0.045 0.000
F 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: AlAgO3.
The XRD pattern shows main peaks at: 22.4°(0.86), 31.8°(1.0), 45.6°(0.4), 51.4°(0.35), 56.7°(0.39), 66.5°(0.24), 71.2°(0.13), 75.6°(0.15), 84.4°(0.08), 88.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-17349 | 3.98 3.98 3.98
90 90 90
Al 0.000 0.000 0.000
Ag 0.500 0.500 0.500
O 0.000 0.500 0.500
O 0.500 0.000 0.500
O 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Fe2Ge.
The XRD pattern shows main peaks at: 36.0°(0.1), 44.0°(1.0), 44.3°(0.88), 58.1°(0.14), 64.2°(0.27), 76.4°(0.06), 81.1°(0.26).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-17707 | 4.12 4.12 4.99
90 90 120
Fe 0.000 0.000 0.000
Fe 0.000 0.000 0.500
Fe 0.333 0.667 0.750
Fe 0.667 0.333 0.250
Ge 0.333 0.667 0.250
Ge 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: GaH5N2F2.
The XRD pattern shows main peaks at: 16.4°(1.0), 24.5°(0.64), 25.2°(0.57), 30.2°(0.13), 33.5°(0.27), 34.6°(0.09), 35.1°(0.19), 38.8°(0.13), 39.7°(0.1), 45.4°(0.08), 47.4°(0.11), 47.9°(0.14), 48.3°(0.11), 49.4°(0.08), 50.2°(0.16), 50.8°(0.08), 51.7°(0.14), 56.9°(0.07), 60.1°(0.12), 62.... | JVASP-30217 | 5.91 6.18 4.96
92 90 61
Ga 0.500 0.000 0.500
Ga 0.000 0.000 0.000
H 0.889 0.223 0.570
H 0.952 0.390 0.795
H 0.365 0.269 0.923
H 0.271 0.458 0.656
H 0.658 0.390 0.795
H 0.635 0.731 0.077
H 0.342 0.610 0.205
H 0.048 0.610 0.205
H 0.111 0.777 0.430
H 0.729 0.542 0.344
N 0.642 0.716 0.280
N 0.145 0.711 0.231
N 0.855 0.289 ... |
Below is a description of a material. | The chemical formula is: TbGa2Ag.
The XRD pattern shows main peaks at: 25.6°(0.1), 29.9°(0.13), 33.4°(0.11), 34.1°(1.0), 35.1°(0.08), 35.9°(0.94), 37.5°(0.43), 39.7°(0.14), 41.5°(0.48), 42.7°(0.29), 45.1°(0.06), 46.3°(0.09), 57.2°(0.15), 57.6°(0.08), 58.8°(0.09), 61.1°(0.17), 63.9°(0.06), 71.0°(0.17), 72.1°(0.11), 73.6... | JVASP-148202 | 4.35 6.98 10.22
90 90 90
Tb 0.250 0.781 0.825
Tb 0.750 0.219 0.175
Tb 0.750 0.719 0.325
Tb 0.250 0.281 0.675
Ga 0.250 0.927 0.155
Ga 0.750 0.073 0.845
Ga 0.750 0.573 0.655
Ga 0.250 0.427 0.345
Ga 0.250 0.701 0.535
Ga 0.750 0.299 0.465
Ga 0.750 0.799 0.035
Ga 0.250 0.201 0.965
Ag 0.250 0.544 0.095
Ag 0.750 0.456 0.905
A... |
Below is a description of a material. | The chemical formula is: KSmMo2O8.
The XRD pattern shows main peaks at: 15.0°(0.1), 18.2°(0.13), 23.5°(0.06), 28.0°(1.0), 30.2°(0.13), 33.4°(0.18), 45.7°(0.31), 48.0°(0.13), 52.3°(0.16), 56.5°(0.27), 57.8°(0.12), 73.1°(0.07), 73.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-146694 | 7.02 7.02 7.02
135 135 65
K 0.750 0.250 0.500
Sm 0.000 0.000 0.000
Mo 0.250 0.750 0.500
Mo 0.500 0.500 -0.000
O 0.578 0.712 0.615
O 0.185 0.583 0.922
O 0.662 0.264 0.078
O 0.097 0.964 0.385
O 0.417 0.338 0.602
O 0.288 0.903 0.866
O 0.036 0.422 0.134
O 0.736 0.815 0.398 |
Below is a description of a material. | The chemical formula is: LiFeF4.
The XRD pattern shows main peaks at: 19.5°(1.0), 26.8°(0.39), 28.4°(0.27), 30.6°(0.13), 36.5°(0.17), 41.1°(0.58), 45.4°(0.26), 50.7°(0.08), 53.9°(0.26), 55.3°(0.07), 55.8°(0.17), 58.8°(0.08), 63.6°(0.09), 64.5°(0.08), 69.7°(0.22), 74.3°(0.1).
Generate atomic structure description with l... | JVASP-22717 | 4.57 5.43 4.57
92 86 147
Li 0.506 0.499 0.004
Fe 0.506 0.999 0.504
F 0.213 0.999 0.797
F 0.189 0.499 0.687
F 0.798 0.999 0.211
F 0.823 0.499 0.322 |
Below is a description of a material. | The chemical formula is: GaBO4.
The XRD pattern shows main peaks at: 22.5°(0.14), 23.2°(1.0), 28.8°(0.11), 36.9°(0.41), 39.9°(0.16), 47.8°(0.22), 55.2°(0.07), 58.7°(0.14), 59.7°(0.05), 63.4°(0.1), 67.6°(0.05), 72.3°(0.07), 77.6°(0.06), 79.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-135741 | 5.02 5.02 5.02
128 128 76
Ga 0.000 0.000 0.000
B 0.250 0.750 0.500
O 0.558 0.036 0.854
O 0.296 0.442 0.478
O 0.182 0.704 0.146
O -0.036 0.818 0.522 |
Below is a description of a material. | The chemical formula is: ZrN.
The XRD pattern shows main peaks at: 31.5°(0.8), 45.1°(1.0), 56.1°(0.2), 65.7°(0.15), 74.7°(0.28), 83.3°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36421 | 2.84 2.84 2.84
90 90 90
Zr 0.000 0.000 0.000
N 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ca4Fe3As8Pt.
The XRD pattern shows main peaks at: 4.4°(0.51), 8.8°(0.56), 17.7°(0.46), 23.0°(0.07), 24.2°(0.08), 26.2°(0.05), 28.8°(0.35), 36.9°(1.0), 46.0°(0.47), 49.7°(0.12), 55.2°(0.11), 67.1°(0.15), 79.1°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates... | JVASP-111828 | 3.95 3.95 20.05
90 90 90
Ca 0.500 0.000 0.137
Ca 0.500 0.000 0.631
Ca 0.000 0.500 0.369
Ca 0.000 0.500 0.863
Fe 0.500 0.500 0.500
Fe 0.000 0.000 0.000
Fe 0.000 0.000 0.500
As 0.500 0.500 0.252
As 0.500 0.500 0.748
As 0.000 0.000 0.253
As 0.000 0.000 0.747
As 0.500 0.000 0.437
As 0.500 0.000 0.926
As 0.000 0.500 0.074
A... |
Below is a description of a material. | The chemical formula is: YbAlCu.
The XRD pattern shows main peaks at: 20.0°(0.54), 20.4°(0.12), 32.2°(0.15), 33.5°(1.0), 38.4°(0.78), 39.1°(0.51), 40.1°(0.42), 40.6°(0.12), 58.2°(0.18), 59.6°(0.19), 60.0°(0.14), 62.9°(0.18), 64.1°(0.1), 65.1°(0.07), 67.4°(0.08), 69.9°(0.07), 70.4°(0.25).
Generate atomic structure descr... | JVASP-100319 | 5.36 5.36 5.36
119 117 92
Yb 0.382 0.132 0.250
Yb 0.618 0.868 0.750
Al -0.000 0.500 -0.000
Al -0.000 0.000 0.500
Cu 0.500 0.500 0.000
Cu -0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: V2FeO4.
The XRD pattern shows main peaks at: 30.8°(0.35), 36.3°(1.0), 44.1°(0.18), 54.8°(0.11), 58.4°(0.33), 64.1°(0.41), 76.0°(0.1), 89.2°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-153008 | 5.81 5.81 5.81
60 60 60
V 0.625 0.625 0.625
V 0.125 0.625 0.625
V 0.625 0.625 0.125
V 0.625 0.125 0.625
Fe 0.000 0.000 0.000
Fe 0.250 0.250 0.250
O 0.381 0.381 0.381
O 0.858 0.381 0.381
O 0.381 0.381 0.858
O 0.381 0.858 0.381
O 0.392 0.869 0.869
O 0.869 0.869 0.869
O 0.869 0.869 0.392
O 0.869 0.392 0.869 |
Below is a description of a material. | The chemical formula is: CrCd.
The XRD pattern shows main peaks at: 18.6°(0.23), 37.3°(0.3), 37.7°(0.31), 42.0°(1.0), 54.1°(0.22), 67.4°(0.14), 71.0°(0.19), 79.9°(0.17), 82.7°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-127734 | 2.78 2.78 4.77
90 90 120
Cr 0.667 0.333 0.750
Cd 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: Ba2MgV.
The XRD pattern shows main peaks at: 21.7°(0.36), 30.9°(1.0), 38.1°(0.11), 44.3°(0.16), 49.8°(0.16), 54.9°(0.35), 64.4°(0.11), 68.8°(0.08), 73.1°(0.16), 89.6°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65755 | 5.79 5.79 5.79
60 60 60
Ba 0.250 0.250 0.250
Ba 0.750 0.750 0.750
Mg 0.000 0.000 0.000
V 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: InAs.
The XRD pattern shows main peaks at: 29.7°(0.18), 30.8°(1.0), 34.4°(0.05), 44.2°(0.39), 64.3°(0.08), 73.0°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-151926 | 4.10 4.10 17.67
90 90 90
In 0.974 0.026 0.750
In 0.026 0.974 0.250
In 0.518 0.482 0.910
In 0.482 0.518 0.410
In 0.518 0.482 0.590
In 0.482 0.518 0.090
As 0.473 0.527 0.750
As 0.527 0.473 0.250
As 0.018 0.982 0.929
As 0.982 0.018 0.429
As 0.018 0.982 0.571
As 0.982 0.018 0.071 |
Below is a description of a material. | The chemical formula is: Ge7Sb.
The XRD pattern shows main peaks at: 26.0°(1.0), 43.1°(0.74), 51.0°(0.41), 62.6°(0.12), 69.0°(0.17), 79.1°(0.2), 84.9°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-127445 | 5.93 5.93 5.93
90 90 90
Ge 0.764 0.764 0.764
Ge 0.500 0.000 0.000
Ge 0.764 0.236 0.236
Ge 0.000 0.500 0.000
Ge 0.236 0.764 0.236
Ge 0.000 0.000 0.500
Ge 0.236 0.236 0.764
Sb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ar3Tm.
The XRD pattern shows main peaks at: 15.4°(0.5), 21.8°(0.48), 26.8°(1.0), 31.0°(0.48), 34.8°(0.31), 38.2°(0.21), 44.5°(0.32), 47.3°(0.17), 50.0°(0.11), 52.7°(0.4), 55.2°(0.12), 57.7°(0.07), 60.1°(0.13), 66.9°(0.1), 71.3°(0.16), 73.5°(0.14), 75.6°(0.07), 81.9°(0.11), 86.0°(0.08), 88.0°(0.... | JVASP-125079 | 5.76 5.76 5.76
90 90 90
Ar 0.000 0.500 0.500
Ar 0.500 0.000 0.500
Ar 0.500 0.500 0.000
Tm 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiMoPd2.
The XRD pattern shows main peaks at: 12.3°(0.24), 24.7°(0.11), 31.8°(0.12), 34.2°(0.2), 37.4°(0.07), 40.7°(1.0), 45.6°(0.34), 50.6°(0.12), 52.6°(0.06), 60.4°(0.07), 66.5°(0.11), 70.5°(0.18), 73.8°(0.06), 81.0°(0.26), 88.1°(0.1).
Generate atomic structure description with lattice length... | JVASP-190875 | 2.81 2.81 7.21
90 90 90
Mo 0.500 0.500 0.500
Pd 0.000 0.000 0.765
Pd -0.000 0.000 0.235
Li 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: Ho2Ni3B6.
The XRD pattern shows main peaks at: 23.2°(0.2), 25.6°(0.35), 31.2°(0.5), 33.2°(0.24), 34.8°(0.08), 40.8°(1.0), 41.9°(0.17), 45.2°(0.08), 47.3°(0.16), 49.8°(0.12), 52.7°(0.13), 54.6°(0.1), 59.0°(0.08), 61.2°(0.08), 62.5°(0.14), 69.5°(0.08), 71.2°(0.11), 73.5°(0.08), 75.8°(0.08), 83.5°... | JVASP-169461 | 3.48 5.77 5.77
96 90 90
Ho 0.000 0.275 0.725
Ho -0.000 0.725 0.275
Ni 0.500 -0.000 -0.000
Ni 0.000 0.773 0.773
Ni -0.000 0.227 0.227
B 0.500 0.914 0.613
B 0.500 0.086 0.387
B 0.500 0.613 0.914
B 0.500 0.387 0.086
B 0.500 0.613 0.613
B 0.500 0.387 0.387 |
Below is a description of a material. | The chemical formula is: FeSe2.
The XRD pattern shows main peaks at: 24.0°(0.16), 29.2°(0.13), 31.0°(0.48), 34.8°(1.0), 36.1°(0.85), 37.2°(0.13), 44.3°(0.13), 48.0°(0.8), 49.1°(0.08), 50.8°(0.38), 53.9°(0.39), 57.4°(0.16), 59.6°(0.11), 63.9°(0.3), 65.5°(0.12), 66.4°(0.11), 76.7°(0.15), 82.1°(0.08), 85.1°(0.08), 88.2°(0... | JVASP-8133 | 3.59 4.83 5.80
90 90 90
Fe 0.000 0.000 0.000
Fe 0.500 0.500 0.500
Se 0.000 0.218 0.367
Se 0.000 0.782 0.633
Se 0.500 0.718 0.133
Se 0.500 0.282 0.867 |
Below is a description of a material. | The chemical formula is: Mn2O3.
The XRD pattern shows main peaks at: 24.5°(0.66), 33.5°(1.0), 36.2°(0.97), 39.6°(0.08), 41.4°(0.26), 50.2°(0.34), 54.7°(0.97), 63.4°(0.32), 65.1°(0.44), 72.6°(0.16), 76.8°(0.1), 83.9°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-44801 | 4.96 5.38 4.96
117 60 117
Mn 0.153 0.460 0.153
Mn 0.653 0.960 0.653
Mn 0.347 0.040 0.347
Mn 0.847 0.540 0.847
O 0.250 0.750 0.560
O 0.060 0.250 0.750
O 0.440 0.250 0.060
O 0.560 0.750 0.940
O 0.940 0.750 0.250
O 0.750 0.250 0.440 |
Below is a description of a material. | The chemical formula is: LaB4Ru4.
The XRD pattern shows main peaks at: 16.5°(0.09), 23.4°(0.1), 25.2°(0.15), 27.8°(0.14), 34.6°(1.0), 37.4°(0.66), 40.4°(0.23), 43.9°(0.13), 47.0°(0.23), 48.8°(0.23), 53.9°(0.1), 54.8°(0.08), 58.8°(0.11), 60.2°(0.08), 62.2°(0.09), 65.7°(0.17), 69.3°(0.13), 70.0°(0.08), 79.1°(0.1), 80.4°(... | JVASP-176858 | 4.00 7.61 7.61
90 90 90
La 0.250 0.750 0.750
La 0.750 0.250 0.250
B 0.859 0.035 0.916
B 0.359 0.084 0.535
B 0.141 0.965 0.084
B 0.641 0.916 0.465
B 0.641 0.584 0.035
B 0.141 0.535 0.416
B 0.359 0.416 0.965
B 0.859 0.465 0.584
Ru 0.359 0.357 0.604
Ru 0.859 0.104 0.643
Ru 0.141 0.896 0.357
Ru 0.641 0.643 0.396
Ru 0.641 0... |
Below is a description of a material. | The chemical formula is: NaV2Se4.
The XRD pattern shows main peaks at: 13.1°(0.52), 26.3°(0.13), 28.9°(0.28), 29.9°(0.48), 32.5°(0.08), 33.7°(0.14), 36.2°(1.0), 42.5°(0.27), 50.5°(0.43), 63.8°(0.19), 85.6°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-108928 | 13.71 13.71 13.71
15 15 15
Na 0.917 0.917 0.917
V 0.006 0.006 0.006
V 0.494 0.494 0.494
Se 0.198 0.198 0.198
Se 0.708 0.708 0.708
Se 0.302 0.302 0.302
Se 0.793 0.793 0.793 |
Below is a description of a material. | The chemical formula is: ZrTiMo4.
The XRD pattern shows main peaks at: 20.5°(0.21), 33.8°(0.16), 39.8°(1.0), 41.7°(0.46), 48.5°(0.1), 64.5°(0.28), 71.0°(0.27), 85.8°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-103024 | 5.31 5.31 5.31
60 60 60
Zr 0.000 0.000 0.000
Ti 0.250 0.250 0.250
Mo 0.625 0.625 0.125
Mo 0.625 0.125 0.625
Mo 0.125 0.625 0.625
Mo 0.625 0.625 0.625 |
Below is a description of a material. | The chemical formula is: TiAlO3.
The XRD pattern shows main peaks at: 19.2°(0.16), 21.8°(0.09), 24.4°(0.74), 33.0°(0.61), 33.5°(1.0), 36.4°(0.81), 41.2°(0.39), 41.7°(0.79), 50.0°(0.54), 50.5°(0.25), 53.9°(0.58), 54.9°(0.42), 63.0°(0.23), 63.8°(0.23), 65.6°(0.36), 71.1°(0.12), 71.8°(0.16), 82.8°(0.06).
Generate atomic s... | JVASP-43075 | 4.93 4.92 5.39
63 63 60
Ti 0.643 0.643 0.055
Ti 0.357 0.357 0.945
Al 0.848 0.849 0.455
Al 0.152 0.151 0.545
O 0.946 0.229 0.262
O 0.556 0.947 0.265
O 0.224 0.562 0.268
O 0.776 0.438 0.732
O 0.444 0.053 0.735
O 0.054 0.771 0.738 |
Below is a description of a material. | The chemical formula is: NaMg6Ga.
The XRD pattern shows main peaks at: 16.0°(0.25), 17.3°(0.07), 23.6°(0.17), 32.4°(0.24), 33.0°(0.07), 35.0°(0.36), 36.9°(1.0), 48.4°(0.18), 57.5°(0.16), 64.0°(0.2), 69.1°(0.17), 70.1°(0.07), 70.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-93056 | 6.41 6.37 5.13
90 90 119
Na 0.166 0.333 0.250
Mg 0.668 0.332 0.250
Mg 0.668 0.835 0.250
Mg 0.330 0.159 0.750
Mg 0.330 0.671 0.750
Mg 0.827 0.163 0.750
Mg 0.835 0.668 0.750
Ga 0.176 0.838 0.250 |
Below is a description of a material. | The chemical formula is: YBeSe.
The XRD pattern shows main peaks at: 11.6°(0.54), 23.3°(0.23), 27.5°(1.0), 29.9°(0.23), 35.3°(0.23), 36.4°(0.29), 39.3°(0.35), 41.1°(0.1), 45.3°(0.43), 46.2°(0.15), 53.8°(0.26), 56.7°(0.12), 62.2°(0.06), 64.2°(0.17), 67.9°(0.07), 68.6°(0.12), 69.3°(0.09), 74.8°(0.06), 75.4°(0.19).
Genera... | JVASP-134130 | 3.25 3.25 7.62
90 90 90
Y 0.000 0.000 0.658
Be 0.000 0.000 0.289
Se 0.000 0.000 0.015 |
Below is a description of a material. | The chemical formula is: CaCO3.
The XRD pattern shows main peaks at: 25.3°(0.1), 36.1°(0.6), 44.6°(1.0), 52.0°(0.68), 58.7°(0.07), 64.9°(0.17), 76.6°(0.32), 87.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-134327 | 3.52 3.52 3.52
90 90 90
Ca 0.000 0.000 0.000
C 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: Al2CoO4.
The XRD pattern shows main peaks at: 31.0°(0.78), 36.5°(1.0), 44.4°(0.08), 55.2°(0.25), 58.8°(0.4), 64.7°(0.53).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-11601 | 5.77 5.77 5.77
60 60 60
Al 0.125 0.625 0.625
Al 0.625 0.625 0.125
Al 0.625 0.125 0.625
Al 0.625 0.625 0.625
Co 0.000 0.000 0.000
Co 0.250 0.250 0.250
O 0.832 0.389 0.389
O 0.861 0.861 0.861
O 0.389 0.832 0.389
O 0.389 0.389 0.832
O 0.861 0.861 0.418
O 0.861 0.418 0.861
O 0.389 0.389 0.389
O 0.418 0.861 0.861 |
Below is a description of a material. | The chemical formula is: H2C.
The XRD pattern shows main peaks at: 28.7°(1.0), 32.0°(0.74), 35.4°(0.33), 50.4°(0.09), 52.1°(0.14), 59.4°(0.12), 59.9°(0.06), 61.1°(0.06), 66.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-121075 | 3.31 1.77 3.76
61 87 116
H 0.236 0.294 0.134
H -0.062 0.442 0.741
C 0.283 0.683 -0.206 |
Below is a description of a material. | The chemical formula is: Sc2SnS.
The XRD pattern shows main peaks at: 11.7°(0.27), 23.6°(0.14), 29.2°(0.42), 30.0°(0.37), 33.0°(0.55), 35.2°(1.0), 35.7°(0.19), 40.4°(0.38), 43.4°(0.13), 48.2°(0.09), 49.9°(0.12), 51.2°(0.45), 53.5°(0.06), 57.1°(0.06), 61.1°(0.11), 62.3°(0.09), 63.7°(0.16), 64.0°(0.21), 73.0°(0.18), 86.0... | JVASP-191939 | 3.57 3.57 7.82
76 76 60
Sc 0.066 0.066 0.801
Sc 0.267 0.267 0.199
Sn 0.499 0.499 0.503
S 0.668 0.668 0.997 |
Below is a description of a material. | The chemical formula is: CaMg6Sn.
The XRD pattern shows main peaks at: 15.4°(0.63), 17.4°(0.12), 23.3°(0.39), 26.5°(0.1), 27.0°(0.1), 30.5°(0.13), 31.1°(0.36), 31.9°(0.26), 35.3°(0.79), 35.8°(1.0), 38.6°(0.16), 44.7°(0.1), 47.6°(0.19), 54.6°(0.2), 55.7°(0.1), 63.6°(0.18), 66.6°(0.21), 67.7°(0.24).
Generate atomic struc... | JVASP-94733 | 6.73 6.73 5.10
90 90 121
Ca 0.180 0.320 0.250
Mg 0.165 0.815 0.250
Mg 0.685 0.335 0.250
Mg 0.660 0.840 0.250
Mg 0.332 0.682 0.750
Mg 0.818 0.168 0.750
Mg 0.821 0.679 0.750
Sn 0.340 0.160 0.750 |
Below is a description of a material. | The chemical formula is: Li2Fe2CoO6.
The XRD pattern shows main peaks at: 18.5°(1.0), 37.5°(0.33), 38.9°(0.06), 44.6°(0.18), 45.2°(0.38), 48.7°(0.06), 59.1°(0.09), 64.0°(0.1), 66.6°(0.11), 69.5°(0.05), 83.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-144053 | 6.50 6.50 5.73
74 74 24
Li 0.353 0.353 0.304
Li 0.647 0.647 0.696
Fe 0.335 0.335 0.837
Fe 0.665 0.665 0.163
Co 0.000 -0.000 0.500
O 0.488 0.488 0.728
O 0.842 0.842 0.601
O 0.177 0.177 0.928
O 0.823 0.823 0.072
O 0.158 0.158 0.399
O 0.512 0.512 0.272 |
Below is a description of a material. | The chemical formula is: TbBa2WO6.
The XRD pattern shows main peaks at: 29.8°(1.0), 42.7°(0.26), 52.9°(0.41), 61.9°(0.17), 70.2°(0.18), 78.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-178089 | 5.99 5.99 5.99
60 60 60
Ba 0.750 0.750 0.750
Ba 0.250 0.250 0.250
Tb 0.500 0.500 0.500
W -0.000 0.000 -0.000
O 0.234 0.234 0.765
O 0.766 0.766 0.235
O 0.767 0.234 0.233
O 0.233 0.766 0.767
O 0.766 0.233 0.767
O 0.234 0.767 0.233 |
Below is a description of a material. | The chemical formula is: KSn2I5.
The XRD pattern shows main peaks at: 11.5°(0.18), 20.0°(0.05), 27.2°(0.13), 28.4°(1.0), 31.9°(0.37), 35.0°(0.09), 43.2°(0.09), 45.7°(0.2), 47.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-12539 | 8.88 8.88 9.93
116 116 90
K 0.250 0.250 0.500
K 0.750 0.750 0.500
Sn 0.171 0.671 0.000
Sn 0.329 0.171 -0.000
Sn 0.671 0.829 0.000
Sn 0.829 0.329 -0.000
I 0.000 0.000 0.000
I 0.500 0.500 -0.000
I 0.517 0.017 0.719
I 0.702 0.517 0.719
I 0.017 0.202 0.719
I 0.298 0.483 0.281
I 0.983 0.798 0.281
I 0.798 0.298 0.281
I 0.483... |
Below is a description of a material. | The chemical formula is: VCd.
The XRD pattern shows main peaks at: 27.6°(0.2), 39.4°(1.0), 48.8°(0.06), 57.0°(0.16), 64.5°(0.07), 71.5°(0.31), 84.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-122930 | 3.23 3.23 3.23
90 90 90
V 0.500 0.500 0.500
Cd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: VOF.
The XRD pattern shows main peaks at: 25.7°(0.97), 28.0°(1.0), 35.6°(0.94), 38.4°(0.11), 39.8°(0.24), 41.4°(0.2), 52.0°(0.66), 52.9°(0.24), 54.6°(0.51), 57.8°(0.19), 60.9°(0.12), 62.0°(0.17), 64.3°(0.08), 67.6°(0.47), 68.2°(0.1), 69.3°(0.12), 82.2°(0.08), 85.8°(0.1).
Generate atomic structu... | JVASP-45936 | 4.71 4.71 3.00
90 90 94
V 0.000 0.000 0.000
V 0.500 0.500 0.500
O 0.298 0.298 0.000
O 0.702 0.702 0.000
F 0.201 0.799 0.500
F 0.799 0.201 0.500 |
Below is a description of a material. | The chemical formula is: SrNiF4.
The XRD pattern shows main peaks at: 25.0°(0.4), 28.0°(1.0), 29.0°(0.18), 29.7°(0.66), 31.9°(0.31), 33.2°(0.24), 40.9°(0.23), 42.0°(0.36), 43.7°(0.48), 45.0°(0.41), 50.2°(0.17), 51.0°(0.13), 53.9°(0.26), 54.5°(0.14), 54.8°(0.22), 55.5°(0.12), 56.2°(0.13), 60.7°(0.14), 62.4°(0.12), 72.8°... | JVASP-116976 | 7.41 7.41 5.61
90 90 148
Sr 0.653 0.347 0.125
Sr 0.347 0.653 0.625
Ni 0.912 0.088 0.178
Ni 0.088 0.912 0.678
F 0.835 0.165 0.888
F 0.165 0.835 0.388
F 0.964 0.036 0.519
F 0.036 0.964 0.019
F 0.419 0.581 0.199
F 0.581 0.419 0.699
F 0.795 0.205 0.376
F 0.205 0.795 0.876 |
Below is a description of a material. | The chemical formula is: BaIn3.
The XRD pattern shows main peaks at: 31.8°(1.0), 45.6°(0.17), 56.6°(0.35), 66.4°(0.11), 75.5°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-185895 | 5.63 5.63 5.63
120 120 90
Ba -0.000 -0.000 0.000
In 0.250 0.750 0.500
In 0.750 0.250 0.500
In 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: HfTcSb2.
The XRD pattern shows main peaks at: 10.7°(0.55), 29.0°(0.13), 32.5°(0.09), 34.6°(1.0), 38.3°(0.67), 39.9°(0.09), 42.7°(0.46), 51.1°(0.12), 55.3°(0.21), 55.7°(0.09), 65.6°(0.05), 66.9°(0.32), 69.6°(0.18), 72.2°(0.2), 82.3°(0.11).
Generate atomic structure description with lattice lengt... | JVASP-180077 | 3.32 3.32 8.25
90 90 90
Hf 0.500 0.500 0.673
Tc -0.000 0.000 0.853
Sb 0.000 0.000 0.431
Sb 0.500 0.500 0.052 |
Below is a description of a material. | The chemical formula is: SiO2.
The XRD pattern shows main peaks at: 13.9°(0.41), 18.7°(1.0), 27.3°(0.4), 28.0°(0.08), 28.9°(0.1), 35.2°(0.1), 45.5°(0.11), 58.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-34330 | 7.37 7.37 7.07
90 90 120
Si 0.767 0.534 0.250
Si 0.233 0.466 0.750
Si 0.767 0.233 0.583
Si 0.534 0.767 0.417
Si 0.233 0.767 0.083
Si 0.466 0.233 0.917
O 0.612 0.388 0.083
O 0.683 0.000 0.500
O 0.317 0.317 0.833
O 0.612 0.225 0.750
O 0.388 0.612 0.583
O 0.388 0.775 0.250
O 0.000 0.683 0.167
O 0.775 0.388 0.417
O 0.317 -... |
Below is a description of a material. | The chemical formula is: CdInBr3.
The XRD pattern shows main peaks at: 14.8°(0.09), 19.7°(0.15), 24.1°(0.12), 25.6°(0.1), 29.2°(1.0), 29.9°(0.26), 30.5°(0.4), 30.9°(0.79), 33.1°(0.07), 36.2°(0.28), 40.0°(0.09), 42.1°(0.14), 43.0°(0.29), 43.6°(0.28), 44.1°(0.07), 45.7°(0.07), 47.7°(0.09), 49.7°(0.07), 54.1°(0.18), 62.2°... | JVASP-154912 | 4.16 9.44 15.44
90 90 90
Cd 0.250 0.668 0.943
Cd 0.750 0.832 0.443
Cd 0.750 0.332 0.057
Cd 0.250 0.168 0.557
In 0.250 0.943 0.177
In 0.750 0.057 0.823
In 0.250 0.443 0.323
In 0.750 0.557 0.677
Br 0.250 0.524 0.106
Br 0.750 0.976 0.606
Br 0.250 0.663 0.508
Br 0.250 0.791 0.784
Br 0.750 0.709 0.284
Br 0.750 0.209 0.216
B... |
Below is a description of a material. | The chemical formula is: BaAl2Si2.
The XRD pattern shows main peaks at: 13.4°(0.2), 22.3°(0.54), 27.0°(0.16), 29.4°(1.0), 30.2°(0.27), 33.1°(0.69), 40.4°(0.32), 43.2°(0.34), 51.8°(0.31), 53.1°(0.4), 55.8°(0.07), 62.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98359 | 4.19 4.19 7.23
106 106 90
Ba 0.000 0.000 0.000
Al 0.750 0.250 0.500
Al 0.250 0.750 0.500
Si 0.361 0.361 0.722
Si 0.639 0.639 0.278 |
Below is a description of a material. | The chemical formula is: Li2MgCdP2.
The XRD pattern shows main peaks at: 14.6°(0.29), 20.7°(0.32), 25.5°(1.0), 29.5°(0.2), 33.1°(0.2), 36.3°(0.14), 42.2°(0.83), 44.9°(0.1), 47.4°(0.07), 49.9°(0.44), 52.3°(0.06), 56.9°(0.08), 61.2°(0.12), 63.3°(0.06), 67.4°(0.17), 77.1°(0.24), 82.8°(0.11).
Generate atomic structure desc... | JVASP-110220 | 4.29 4.29 6.05
90 90 90
Li 0.500 0.500 0.000
Li 0.000 0.000 0.500
Mg 0.000 0.000 0.000
Cd 0.500 0.500 0.500
P 0.500 0.000 0.760
P 0.000 0.500 0.240 |
Below is a description of a material. | The chemical formula is: La3NbSb5.
The XRD pattern shows main peaks at: 28.2°(0.13), 31.8°(0.86), 32.3°(0.87), 33.9°(1.0), 47.5°(0.27), 52.2°(0.2), 58.3°(0.1), 63.2°(0.08), 68.3°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-177452 | 6.33 9.60 9.60
120 90 90
La 0.750 0.382 0.382
La 0.250 0.618 0.618
La 0.750 -0.000 0.618
La 0.250 0.000 0.382
La 0.750 0.618 -0.000
La 0.250 0.382 0.000
Nb -0.000 -0.000 -0.000
Nb 0.500 -0.000 -0.000
Sb 0.750 0.744 0.744
Sb 0.250 0.256 0.256
Sb 0.750 0.000 0.256
Sb 0.250 -0.000 0.744
Sb 0.750 0.256 0.000
Sb 0.250 0.744... |
Below is a description of a material. | The chemical formula is: Mn3O5F.
The XRD pattern shows main peaks at: 27.8°(0.94), 28.8°(0.93), 37.1°(1.0), 40.4°(0.15), 42.1°(0.16), 42.8°(0.14), 44.8°(0.07), 55.5°(0.49), 56.6°(0.52), 57.4°(0.16), 59.6°(0.16), 65.5°(0.08), 67.0°(0.08), 71.3°(0.34), 87.4°(0.06).
Generate atomic structure description with lattice lengt... | JVASP-146918 | 4.46 4.46 8.66
90 90 91
Mn 0.992 0.008 0.656
Mn 0.992 0.008 0.344
Mn 0.978 0.022 0.000
Mn 0.519 0.481 0.833
Mn 0.491 0.509 0.500
Mn 0.519 0.481 0.167
O 0.191 0.809 0.500
O 0.702 0.692 0.000
O 0.694 0.697 0.334
O 0.694 0.697 0.666
O 0.308 0.298 0.000
O 0.804 0.196 0.829
O 0.303 0.306 0.666
O 0.804 0.196 0.171
O 0.799 0.... |
Below is a description of a material. | The chemical formula is: MgN3.
The XRD pattern shows main peaks at: 14.6°(0.13), 29.5°(1.0), 40.4°(0.35), 42.1°(0.3), 43.3°(0.12), 46.0°(0.19), 50.9°(0.33), 53.3°(0.1), 60.7°(0.06), 61.3°(0.08), 62.9°(0.13), 64.2°(0.06), 69.0°(0.08), 72.8°(0.06), 76.1°(0.07), 78.7°(0.06).
Generate atomic structure description with latt... | JVASP-128669 | 3.06 3.06 6.05
90 90 86
Mg 0.377 0.377 0.000
N 0.507 0.240 0.500
N 0.876 0.876 0.000
N 0.240 0.507 0.500 |
Below is a description of a material. | The chemical formula is: SbSI.
The XRD pattern shows main peaks at: 20.0°(0.17), 20.6°(0.21), 22.3°(0.1), 26.9°(0.11), 27.9°(0.09), 29.6°(1.0), 31.3°(0.23), 32.3°(0.2), 34.0°(0.13), 34.8°(0.09), 35.6°(0.13), 40.9°(0.12), 42.7°(0.08), 44.0°(0.16), 46.6°(0.13), 48.4°(0.25), 52.5°(0.1), 55.6°(0.08), 61.6°(0.07), 72.1°(0.0... | JVASP-5203 | 4.11 8.64 10.32
90 90 90
Sb 0.750 0.120 0.124
Sb 0.750 0.620 0.376
Sb 0.250 0.880 0.876
Sb 0.250 0.380 0.624
S 0.750 0.344 0.454
S 0.250 0.656 0.546
S 0.250 0.156 0.954
S 0.750 0.844 0.046
I 0.750 0.511 0.828
I 0.250 0.489 0.172
I 0.750 0.011 0.672
I 0.250 0.989 0.328 |
Below is a description of a material. | The chemical formula is: Yb3Os.
The XRD pattern shows main peaks at: 34.8°(1.0), 40.4°(0.5), 58.5°(0.31), 69.9°(0.37), 73.5°(0.11), 87.3°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-128359 | 4.47 4.47 4.47
90 90 90
Yb 0.000 0.500 0.500
Yb 0.500 0.000 0.500
Yb 0.500 0.500 0.000
Os 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TaTlSe2.
The XRD pattern shows main peaks at: 9.1°(0.1), 18.3°(0.5), 27.6°(0.07), 29.7°(0.58), 31.1°(0.72), 35.1°(0.19), 37.0°(0.11), 41.0°(1.0), 48.2°(0.08), 52.7°(0.35), 56.3°(0.23), 62.5°(0.1), 66.1°(0.12), 68.8°(0.24), 86.1°(0.09).
Generate atomic structure description with lattice lengths,... | JVASP-185320 | 3.47 3.47 9.71
90 90 120
Ta -0.000 -0.000 0.500
Tl 0.667 0.333 0.000
Se 0.667 0.333 0.672
Se 0.667 0.333 0.328 |
Below is a description of a material. | The chemical formula is: PdF3.
The XRD pattern shows main peaks at: 23.4°(1.0), 31.5°(0.35), 35.1°(0.16), 42.7°(0.12), 47.9°(0.16), 51.4°(0.28), 53.6°(0.08), 56.4°(0.15), 60.8°(0.11), 63.0°(0.09), 65.7°(0.06), 76.7°(0.05), 79.1°(0.07), 85.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-14081 | 5.11 5.11 7.42
90 90 119
Pd 0.667 0.333 0.657
Pd 0.333 0.667 0.343
Pd 0.000 0.000 0.000
F 0.661 0.710 0.184
F 0.049 0.339 0.184
F 0.290 0.951 0.184
F 0.648 0.000 0.500
F 0.352 0.352 0.500
F 0.000 0.648 0.500
F 0.951 0.290 0.816
F 0.339 0.049 0.816
F 0.710 0.661 0.816 |
Below is a description of a material. | The chemical formula is: Ca2As.
The XRD pattern shows main peaks at: 15.6°(0.55), 21.2°(0.58), 30.1°(1.0), 31.4°(0.47), 34.1°(0.34), 38.2°(0.25), 43.1°(0.35), 44.1°(0.7), 46.1°(0.14), 54.3°(0.35), 62.7°(0.1), 71.1°(0.15), 71.8°(0.15), 73.8°(0.14).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-138418 | 5.70 4.19 5.93
135 89 89
Ca 0.305 0.952 0.273
Ca 0.805 0.952 0.773
As 0.805 0.952 0.273 |
Below is a description of a material. | The chemical formula is: Mo2SeS3.
The XRD pattern shows main peaks at: 7.0°(0.15), 14.0°(1.0), 32.1°(0.35), 32.8°(0.09), 35.1°(0.19), 38.7°(0.98), 48.6°(0.44), 57.1°(0.25), 59.1°(0.12), 71.1°(0.15), 78.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99579 | 3.22 3.22 12.64
90 90 120
Mo 0.000 0.000 0.747
Mo 0.667 0.333 0.258
Se 0.000 0.000 0.121
S 0.667 0.333 0.870
S 0.667 0.333 0.624
S 0.000 0.000 0.380 |
Below is a description of a material. | The chemical formula is: AgPbO2.
The XRD pattern shows main peaks at: 13.9°(0.29), 28.1°(0.48), 29.7°(0.5), 30.1°(1.0), 32.9°(0.31), 34.8°(0.52), 37.0°(0.08), 47.6°(0.29), 48.5°(0.14), 49.7°(0.27), 51.6°(0.13), 54.9°(0.1), 57.2°(0.2), 57.7°(0.08), 59.1°(0.12), 59.8°(0.12), 60.7°(0.13), 62.6°(0.1), 73.5°(0.08), 81.3°(0.... | JVASP-36805 | 6.44 3.54 6.80
90 110 90
Ag -0.000 0.500 0.500
Ag 0.500 0.000 0.500
Pb 0.500 0.500 0.000
Pb 0.000 0.000 0.000
O 0.421 0.000 0.178
O 0.579 0.000 0.822
O 0.857 0.500 0.178
O 0.143 0.500 0.822 |
Below is a description of a material. | The chemical formula is: Er5Ni2Te2.
The XRD pattern shows main peaks at: 12.0°(0.07), 24.1°(0.06), 28.9°(0.36), 29.6°(0.83), 32.6°(0.24), 33.7°(0.64), 34.2°(1.0), 36.3°(0.1), 36.8°(0.26), 37.9°(0.26), 38.5°(0.39), 45.4°(0.15), 46.0°(0.3), 49.2°(0.07), 57.5°(0.09), 58.5°(0.5), 60.3°(0.13), 60.9°(0.13), 68.1°(0.09), 71.1... | JVASP-86673 | 3.95 7.68 14.79
90 90 104
Er 0.961 0.922 0.873
Er 0.961 0.922 0.627
Er 0.261 0.521 0.869
Er 0.739 0.479 0.131
Er 0.739 0.479 0.369
Er 0.392 0.784 0.250
Er 0.039 0.078 0.373
Er 0.261 0.521 0.631
Er 0.039 0.078 0.127
Er 0.608 0.216 0.750
Ni 0.583 0.166 0.250
Ni 0.812 0.625 0.750
Ni 0.417 0.834 0.750
Ni 0.188 0.375 0.250
... |
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