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: Li2TlAs2.
The XRD pattern shows main peaks at: 17.3°(0.35), 21.3°(0.15), 27.6°(0.72), 32.7°(1.0), 39.4°(0.29), 43.3°(0.14), 48.6°(0.28), 52.1°(0.35), 57.0°(0.11), 60.0°(0.06), 64.3°(0.27), 67.3°(0.18), 78.1°(0.07), 80.9°(0.1), 87.0°(0.06).
Generate atomic structure description with lattice leng... | JVASP-155775 | 6.07 6.07 6.07
135 135 64
Li 0.750 0.250 0.500
Li 0.250 0.750 0.500
Tl 0.000 0.000 0.000
As 0.384 0.384 -0.000
As 0.616 0.616 -0.000 |
Below is a description of a material. | The chemical formula is: NaAgO.
The XRD pattern shows main peaks at: 27.4°(0.99), 31.7°(0.93), 45.5°(1.0), 53.9°(0.43), 56.5°(0.23), 66.2°(0.14), 73.1°(0.17), 75.3°(0.29), 84.0°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36254 | 3.99 3.99 3.99
60 60 60
Na 0.500 0.500 0.500
Ag 0.000 0.000 0.000
O 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: AlSi.
The XRD pattern shows main peaks at: 39.8°(1.0), 57.6°(0.18), 72.3°(0.35), 85.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35236 | 3.20 3.20 3.20
90 90 90
Al 0.000 0.000 0.000
Si 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Mn3Ni4Sb.
The XRD pattern shows main peaks at: 25.0°(0.06), 26.1°(0.06), 32.9°(0.08), 42.9°(0.99), 43.4°(1.0), 62.7°(0.31), 79.4°(0.31), 79.7°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100821 | 7.32 7.32 7.32
33 33 33
Mn 0.243 0.243 0.243
Mn 0.757 0.757 0.757
Mn 0.500 0.500 0.500
Ni 0.875 0.875 0.875
Ni 0.379 0.379 0.379
Ni 0.125 0.125 0.125
Ni 0.621 0.621 0.621
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Be2InAu2.
The XRD pattern shows main peaks at: 13.9°(0.07), 26.1°(0.26), 27.9°(0.16), 32.9°(1.0), 35.8°(0.63), 43.6°(0.34), 46.0°(0.21), 51.5°(0.23), 56.7°(0.11), 57.7°(0.08), 58.6°(0.06), 59.6°(0.08), 62.5°(0.34), 69.8°(0.35), 75.9°(0.08), 81.0°(0.13), 85.2°(0.07), 86.8°(0.1).
Generate atomic ... | JVASP-158095 | 6.87 6.87 6.87
150 150 42
Be 0.750 0.250 0.500
Be 0.250 0.750 0.500
In 0.000 0.000 0.000
Au 0.371 0.371 0.000
Au 0.629 0.629 0.000 |
Below is a description of a material. | The chemical formula is: AlPS4.
The XRD pattern shows main peaks at: 15.5°(0.23), 18.4°(0.66), 20.0°(0.14), 25.4°(0.07), 29.9°(1.0), 31.2°(0.11), 36.5°(0.13), 37.4°(0.13), 40.6°(0.08), 44.8°(0.25), 46.9°(0.14), 52.1°(0.39), 54.7°(0.22), 57.4°(0.07), 59.1°(0.13), 63.7°(0.05), 65.2°(0.06), 68.4°(0.07), 85.5°(0.05), 88.0°... | JVASP-144272 | 5.73 5.73 8.89
90 90 90
Al 0.500 0.500 0.750
Al 0.500 0.500 0.250
P 0.000 0.500 0.750
P 0.500 0.000 0.250
S 0.225 0.295 0.622
S 0.775 0.705 0.622
S 0.225 0.705 0.878
S 0.775 0.295 0.878
S 0.295 0.775 0.378
S 0.705 0.225 0.378
S 0.705 0.775 0.122
S 0.295 0.225 0.122 |
Below is a description of a material. | The chemical formula is: Mg2Mn3O8.
The XRD pattern shows main peaks at: 18.0°(0.24), 18.4°(1.0), 22.0°(0.23), 28.8°(0.36), 31.2°(0.12), 32.3°(0.26), 36.5°(0.15), 37.1°(0.13), 38.5°(0.57), 39.5°(0.28), 46.6°(0.09), 48.4°(0.58), 49.5°(0.25), 58.6°(0.31), 63.7°(0.1), 65.2°(0.14), 66.6°(0.24), 86.1°(0.08).
Generate atomic ... | JVASP-30635 | 4.84 5.72 5.84
119 106 89
Mg 0.650 0.723 0.446
Mg 0.350 0.277 0.554
Mn 0.500 1.000 -0.000
Mn 1.000 0.739 -0.000
Mn 1.000 0.261 0.000
O 0.072 0.393 0.785
O 0.928 0.607 0.215
O 0.091 0.895 0.790
O 0.909 0.105 0.210
O 0.399 0.340 0.227
O 0.399 0.887 0.227
O 0.601 0.113 0.773
O 0.601 0.660 0.773 |
Below is a description of a material. | The chemical formula is: LiCrCdF6.
The XRD pattern shows main peaks at: 20.0°(0.26), 22.1°(0.18), 27.4°(1.0), 35.0°(0.15), 39.9°(0.22), 40.7°(0.09), 42.9°(0.12), 45.0°(0.21), 52.3°(0.35), 58.3°(0.22), 62.9°(0.14), 86.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom type... | JVASP-147554 | 5.12 5.12 9.59
90 90 120
Li 0.333 0.667 0.750
Li 0.667 0.333 0.250
Cr 0.667 0.333 0.750
Cr 0.333 0.667 0.250
Cd 0.000 0.000 0.500
Cd 0.000 0.000 0.000
F 0.013 0.649 0.138
F 0.636 0.649 0.362
F 0.987 0.351 0.862
F 0.364 0.351 0.638
F 0.351 0.364 0.138
F 0.987 0.636 0.638
F 0.649 0.636 0.862
F 0.364 0.013 0.862
F 0.351 0... |
Below is a description of a material. | The chemical formula is: AgH3BrN.
The XRD pattern shows main peaks at: 13.4°(1.0), 14.8°(0.07), 18.6°(0.12), 22.7°(0.14), 29.8°(0.78), 31.1°(0.21), 32.1°(0.23), 34.6°(0.09), 37.0°(0.15), 38.5°(0.35), 40.6°(0.16), 41.8°(0.23), 43.3°(0.08), 44.1°(0.14), 44.6°(0.2), 45.7°(0.11), 46.3°(0.09), 54.9°(0.11), 65.5°(0.07), 67.6... | JVASP-152467 | 6.97 6.97 6.05
82 82 34
Ag 0.290 0.790 0.656
Ag 0.710 0.210 0.344
H 0.988 0.488 0.339
H 0.012 0.512 0.661
H 0.131 0.240 0.851
H 0.260 0.369 0.149
H 0.869 0.760 0.149
H 0.740 0.631 0.851
Br 0.342 0.842 0.199
Br 0.658 0.158 0.801
N 0.940 0.440 0.744
N 0.060 0.560 0.256 |
Below is a description of a material. | The chemical formula is: Li2VF4.
The XRD pattern shows main peaks at: 18.6°(1.0), 20.8°(0.18), 29.0°(0.08), 31.1°(0.07), 34.6°(0.28), 35.1°(0.13), 42.2°(0.31), 43.0°(0.59), 46.1°(0.08), 48.2°(0.07), 57.7°(0.08), 60.0°(0.09), 61.9°(0.32), 63.4°(0.05), 64.3°(0.06), 64.9°(0.07), 76.1°(0.08), 80.5°(0.06).
Generate atomic s... | JVASP-102253 | 5.16 5.16 3.08
90 90 112
Li 0.500 0.000 0.500
Li 0.000 0.500 0.500
V 0.000 0.000 0.000
F 0.759 0.241 0.000
F 0.238 0.238 0.500
F 0.762 0.762 0.500
F 0.241 0.759 0.000 |
Below is a description of a material. | The chemical formula is: Nb2TcRu.
The XRD pattern shows main peaks at: 40.0°(1.0), 57.9°(0.17), 72.7°(0.34), 86.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-191364 | 4.51 4.51 4.51
60 60 60
Ru 0.250 0.250 0.250
Nb 0.000 0.000 0.000
Nb 0.500 0.500 0.500
Tc 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Hf3C.
The XRD pattern shows main peaks at: 19.5°(0.12), 24.8°(0.3), 32.4°(0.08), 37.6°(0.1), 38.1°(1.0), 39.7°(0.24), 46.5°(0.3), 53.4°(0.08), 62.8°(0.22), 67.9°(0.09), 71.0°(0.17), 80.6°(0.25), 81.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and ato... | JVASP-38587 | 5.32 5.32 5.32
136 136 62
Hf 0.750 0.250 0.500
Hf 0.250 0.750 0.500
Hf 0.500 0.500 0.000
C 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MnInBr3.
The XRD pattern shows main peaks at: 19.9°(0.11), 30.0°(1.0), 30.9°(0.5), 31.7°(0.44), 34.0°(0.15), 37.2°(0.23), 42.4°(0.07), 43.8°(0.2), 45.6°(0.22), 48.4°(0.08), 55.7°(0.1), 56.1°(0.18), 74.6°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-58931 | 3.98 9.41 15.19
90 90 90
Mn 0.250 0.662 0.943
Mn 0.750 0.338 0.057
Mn 0.250 0.162 0.557
Mn 0.750 0.838 0.443
In 0.250 0.950 0.176
In 0.750 0.050 0.824
In 0.250 0.450 0.324
In 0.750 0.550 0.676
Br 0.250 0.278 0.711
Br 0.750 0.722 0.289
Br 0.250 0.173 0.996
Br 0.750 0.827 0.004
Br 0.250 0.673 0.504
Br 0.250 0.024 0.397
B... |
Below is a description of a material. | The chemical formula is: Ni3Se4.
The XRD pattern shows main peaks at: 15.3°(0.12), 25.2°(0.14), 29.6°(0.44), 31.0°(0.37), 35.9°(0.87), 47.2°(0.31), 51.7°(1.0), 64.5°(0.18), 76.1°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-166199 | 7.08 7.08 7.08
119 89 60
Ni 0.125 0.250 0.125
Ni 0.500 0.500 -0.000
Ni 0.500 0.500 0.500
Ni 0.500 1.000 0.500
Ni 0.875 0.750 0.875
Ni 0.000 -0.000 0.500
Se 0.742 0.017 0.742
Se 0.742 0.017 0.275
Se 0.258 0.983 0.258
Se 0.258 0.983 0.725
Se 0.742 0.483 0.742
Se 0.258 0.517 0.258
Se 0.725 0.517 0.258
Se 0.275 0.483 0.742 |
Below is a description of a material. | The chemical formula is: SmGaSi.
The XRD pattern shows main peaks at: 22.2°(0.14), 25.0°(0.14), 28.5°(0.45), 32.9°(1.0), 38.3°(0.45), 43.4°(0.37), 49.9°(0.21), 59.2°(0.27), 63.0°(0.12), 72.9°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106333 | 7.71 7.71 7.71
148 148 45
Sm 0.625 0.125 0.500
Sm 0.875 0.875 -0.000
Ga 0.458 0.458 -0.000
Ga 0.208 0.708 0.500
Si 0.042 0.542 0.500
Si 0.292 0.292 0.000 |
Below is a description of a material. | The chemical formula is: NbSiTe.
The XRD pattern shows main peaks at: 17.5°(0.31), 26.3°(0.06), 30.6°(1.0), 35.6°(0.43), 36.7°(0.12), 39.9°(0.42), 43.7°(0.44), 51.2°(0.25), 51.8°(0.08), 54.5°(0.06), 60.9°(0.28), 69.6°(0.24), 75.4°(0.08), 83.5°(0.06), 86.2°(0.06), 88.9°(0.08).
Generate atomic structure description with ... | JVASP-183368 | 3.57 3.57 10.16
90 90 90
Nb 0.500 -0.000 0.805
Nb 0.000 0.500 0.195
Si 0.500 0.500 0.000
Si 0.000 -0.000 0.000
Te -0.000 0.500 0.662
Te 0.500 -0.000 0.338 |
Below is a description of a material. | The chemical formula is: Zn2CoNi.
The XRD pattern shows main peaks at: 44.4°(1.0), 44.9°(0.48), 63.9°(0.08), 65.4°(0.15), 81.5°(0.16), 82.6°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190652 | 4.03 2.91 4.03
89 90 90
Ni 0.500 0.625 0.875
Zn 0.000 0.125 0.875
Zn 0.500 0.125 0.375
Co 0.000 0.625 0.375 |
Below is a description of a material. | The chemical formula is: AlRu3.
The XRD pattern shows main peaks at: 22.4°(0.07), 26.3°(0.18), 41.0°(1.0), 41.8°(0.05), 45.8°(0.18), 48.6°(0.32), 69.0°(0.2), 71.2°(0.09), 81.4°(0.13), 85.5°(0.24), 88.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-185045 | 3.75 3.75 4.77
113 113 90
Al 0.000 -0.000 0.000
Ru 0.250 0.750 0.500
Ru 0.750 0.250 0.500
Ru 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: LiC3.
The XRD pattern shows main peaks at: 25.3°(1.0), 35.8°(0.06), 37.9°(0.12), 46.1°(0.26), 51.9°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-139327 | 3.53 3.78 3.77
141 89 90
Li 0.751 0.833 0.541
C 0.250 0.241 0.133
C 0.251 0.046 0.326
C 0.251 0.436 -0.062 |
Below is a description of a material. | The chemical formula is: YCl3.
The XRD pattern shows main peaks at: 16.6°(0.89), 21.4°(0.79), 25.1°(0.51), 25.9°(0.51), 32.5°(0.23), 33.6°(0.13), 35.1°(0.6), 38.3°(1.0), 39.0°(0.2), 42.1°(0.75), 43.0°(0.23), 43.6°(0.22), 45.8°(0.27), 48.6°(0.15), 50.4°(0.15), 57.5°(0.12), 58.9°(0.22), 65.0°(0.18), 67.7°(0.14), 69.2°(0.... | JVASP-124314 | 7.18 4.41 5.41
82 99 144
Y 0.750 1.000 0.375
Cl 0.110 -0.000 0.547
Cl 0.750 0.000 0.875
Cl 0.390 1.000 0.203 |
Below is a description of a material. | The chemical formula is: YCu2S2.
The XRD pattern shows main peaks at: 29.6°(1.0), 38.5°(0.8), 42.4°(0.19), 45.9°(0.66), 55.6°(0.13), 61.4°(0.18), 64.2°(0.37), 80.0°(0.28), 85.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35820 | 3.95 3.95 6.40
89 90 119
Y 0.000 0.000 0.000
Cu 0.666 0.334 0.669
Cu 0.334 0.666 0.331
S 0.667 0.333 0.267
S 0.333 0.667 0.733 |
Below is a description of a material. | The chemical formula is: YMn2SiGe.
The XRD pattern shows main peaks at: 16.8°(0.06), 32.4°(0.1), 34.3°(0.68), 36.7°(1.0), 46.5°(0.48), 47.7°(0.15), 49.1°(0.29), 59.0°(0.27), 62.7°(0.13), 67.8°(0.15), 69.9°(0.19), 71.6°(0.06), 79.7°(0.18), 89.8°(0.14).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-102654 | 5.95 5.95 5.95
141 141 55
Y 0.997 0.997 -0.000
Mn 0.754 0.254 0.500
Mn 0.254 0.754 0.500
Si 0.377 0.377 -0.000
Ge 0.618 0.618 0.000 |
Below is a description of a material. | The chemical formula is: Ti4Fe.
The XRD pattern shows main peaks at: 17.6°(0.09), 40.1°(0.51), 41.4°(1.0), 57.9°(0.14), 61.9°(0.07), 73.7°(0.24), 76.3°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-188694 | 3.00 5.25 5.25
85 73 73
Ti 0.587 0.690 0.137
Ti 0.223 0.863 0.690
Ti 0.777 0.137 0.310
Ti 0.413 0.310 0.863
Fe 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Er4I5.
The XRD pattern shows main peaks at: 9.9°(0.14), 10.6°(0.25), 20.2°(0.08), 23.1°(0.07), 27.8°(0.15), 29.9°(0.35), 30.7°(1.0), 32.5°(0.23), 33.8°(0.45), 35.8°(0.15), 38.8°(0.12), 42.0°(0.17), 43.5°(0.38), 46.0°(0.2), 55.9°(0.13), 57.5°(0.1), 61.4°(0.08), 64.0°(0.09), 75.6°(0.08), 83.4°(0.... | JVASP-150395 | 9.41 9.41 8.61
76 76 24
Er 0.001 0.001 0.200
Er 0.999 0.999 0.800
Er 0.628 0.628 0.935
Er 0.372 0.372 0.065
I 0.168 0.168 0.653
I 0.832 0.832 0.347
I 0.175 0.175 0.174
I 0.825 0.825 0.826
I 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Cu2WS4.
The XRD pattern shows main peaks at: 16.3°(0.85), 17.0°(1.0), 23.7°(0.58), 28.9°(0.22), 32.9°(0.14), 37.3°(0.61), 38.3°(0.15), 41.0°(0.28), 47.3°(0.29), 48.4°(0.55), 50.6°(0.25), 51.4°(0.17), 63.6°(0.12), 64.3°(0.08), 66.2°(0.07), 69.1°(0.09), 71.8°(0.08), 73.5°(0.08), 81.2°(0.11), 88.8... | JVASP-8190 | 5.44 5.44 5.20
90 90 90
Cu 0.000 0.500 0.000
Cu 0.500 0.000 0.000
W 0.000 0.000 0.000
S 0.238 0.762 0.252
S 0.762 0.762 0.748
S 0.238 0.238 0.748
S 0.762 0.238 0.252 |
Below is a description of a material. | The chemical formula is: HfMg3O4.
The XRD pattern shows main peaks at: 20.2°(1.0), 28.7°(0.85), 35.4°(0.47), 41.1°(0.67), 46.2°(0.45), 50.9°(0.35), 59.5°(0.42), 63.5°(0.23), 67.3°(0.14), 71.1°(0.24), 74.8°(0.15), 78.4°(0.1), 82.0°(0.19), 89.1°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-92191 | 4.40 4.40 4.40
90 90 90
Hf 0.000 0.000 0.000
Mg 0.000 0.500 0.500
Mg 0.500 0.000 0.500
Mg 0.500 0.500 0.000
O 0.500 0.000 0.000
O 0.500 0.500 0.500
O 0.000 0.000 0.500
O 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: NaRuO3.
The XRD pattern shows main peaks at: 23.2°(0.93), 33.0°(1.0), 47.4°(0.42), 53.4°(0.35), 59.0°(0.34), 69.2°(0.22), 74.1°(0.16), 78.9°(0.16), 88.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38692 | 3.84 3.84 3.84
90 90 90
Na 0.000 0.000 0.000
Ru 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: MgZnNi2.
The XRD pattern shows main peaks at: 26.1°(0.11), 43.3°(1.0), 63.0°(0.15), 79.5°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102956 | 4.18 4.18 4.18
60 60 60
Mg 0.500 0.500 0.500
Zn 0.000 0.000 0.000
Ni 0.250 0.250 0.250
Ni 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Na3TlI6.
The XRD pattern shows main peaks at: 12.7°(0.28), 14.7°(0.9), 25.6°(0.59), 29.7°(1.0), 33.3°(0.51), 42.5°(0.74), 45.2°(0.07), 52.7°(0.26), 61.6°(0.11), 69.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-103192 | 8.51 8.51 8.51
60 60 60
Na 0.750 0.750 0.750
Na 0.250 0.250 0.250
Na 0.500 0.500 0.500
Tl 0.000 0.000 0.000
I 0.752 0.248 0.248
I 0.248 0.248 0.752
I 0.248 0.752 0.752
I 0.248 0.752 0.248
I 0.752 0.248 0.752
I 0.752 0.752 0.248 |
Below is a description of a material. | The chemical formula is: ScBe2Cl.
The XRD pattern shows main peaks at: 25.6°(1.0), 40.1°(0.95), 41.5°(0.25), 46.0°(0.16), 46.9°(0.3), 54.2°(0.21), 63.7°(0.06), 64.4°(0.11), 67.8°(0.18), 68.5°(0.09), 81.1°(0.11), 82.4°(0.21), 86.5°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-74788 | 4.80 4.80 4.80
132 132 69
Sc 0.750 0.250 0.500
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Cl 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: MgSb2O4.
The XRD pattern shows main peaks at: 16.3°(0.83), 31.4°(1.0), 32.9°(0.41), 38.1°(0.6), 55.0°(0.55), 68.9°(0.12), 81.5°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-9801 | 6.68 6.68 6.68
120 120 90
Mg 0.375 0.625 0.750
Mg 0.625 0.375 0.250
Sb -0.000 0.000 0.500
Sb 0.000 0.500 0.000
Sb 0.500 0.000 0.500
Sb 0.000 0.000 0.000
O 0.750 0.751 0.501
O 0.750 0.250 0.999
O 0.249 0.250 0.999
O 0.250 0.249 0.499
O 0.250 0.750 0.499
O 0.250 0.750 0.001
O 0.750 0.250 0.501
O 0.751 0.750 0.001 |
Below is a description of a material. | The chemical formula is: Ba2LaCu3O8.
The XRD pattern shows main peaks at: 22.4°(0.09), 31.9°(0.46), 32.2°(1.0), 39.6°(0.16), 45.7°(0.29), 57.0°(0.38), 66.6°(0.08), 75.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-152982 | 3.97 3.97 11.69
90 90 90
Ba 0.500 0.500 0.168
Ba 0.500 0.500 0.832
La 0.500 0.500 0.500
Cu 0.000 0.000 0.000
Cu 0.000 0.000 0.338
Cu 0.000 0.000 0.662
O 0.500 0.000 0.000
O 0.000 0.500 0.000
O 0.000 0.000 0.168
O 0.000 0.000 0.832
O 0.500 0.000 0.368
O 0.500 0.000 0.632
O 0.000 0.500 0.368
O 0.000 0.500 0.632 |
Below is a description of a material. | The chemical formula is: AlOF.
The XRD pattern shows main peaks at: 23.9°(1.0), 49.0°(0.12), 51.1°(0.28), 57.2°(0.4), 73.5°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-139145 | 3.57 3.57 3.72
90 90 120
Al 0.000 0.000 0.000
O 0.667 0.333 0.000
F 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: Nd7Co3.
The XRD pattern shows main peaks at: 27.8°(0.21), 30.3°(0.49), 31.3°(1.0), 34.7°(0.43), 35.5°(0.43), 36.6°(0.33), 54.4°(0.28), 56.0°(0.23), 58.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-164894 | 9.82 9.82 6.29
89 90 120
Nd 0.333 0.667 0.020
Nd 0.667 0.333 0.520
Nd 0.540 0.460 0.058
Nd 0.460 0.540 0.558
Nd 0.540 0.079 0.058
Nd 0.921 0.460 0.058
Nd 0.079 0.540 0.558
Nd 0.460 0.921 0.558
Nd 0.126 0.874 0.247
Nd 0.874 0.126 0.747
Nd 0.126 0.251 0.247
Nd 0.749 0.874 0.247
Nd 0.251 0.126 0.747
Nd 0.874 0.749 0.747
C... |
Below is a description of a material. | The chemical formula is: TiZnBi2O6.
The XRD pattern shows main peaks at: 9.1°(0.05), 18.3°(0.32), 23.5°(0.24), 30.0°(1.0), 33.5°(0.4), 37.1°(0.09), 38.4°(0.22), 44.4°(0.17), 48.1°(0.22), 50.8°(0.24), 51.9°(0.09), 54.2°(0.06), 57.7°(0.33), 62.3°(0.09), 67.5°(0.1), 70.4°(0.07), 78.4°(0.07), 80.3°(0.07), 83.2°(0.06).
Gene... | JVASP-30566 | 3.78 3.78 9.70
90 90 90
Ti 0.500 0.500 0.788
Zn 0.500 0.500 0.264
Bi 0.000 0.000 0.473
Bi 0.000 0.000 0.003
O 0.500 0.500 0.610
O 0.000 0.500 0.348
O 0.500 0.000 0.848
O 0.500 0.000 0.348
O 0.500 0.500 0.061
O 0.000 0.500 0.848 |
Below is a description of a material. | The chemical formula is: AlBiO.
The XRD pattern shows main peaks at: 12.5°(1.0), 25.1°(0.33), 27.4°(0.7), 30.2°(0.54), 37.5°(0.48), 38.1°(0.1), 39.1°(0.29), 41.2°(0.25), 47.0°(0.25), 47.5°(0.21), 55.7°(0.13), 56.5°(0.09), 59.4°(0.13), 62.8°(0.1), 63.9°(0.13), 65.4°(0.13), 66.6°(0.1), 69.8°(0.16), 76.8°(0.1), 86.4°(0.1)... | JVASP-138788 | 3.26 3.26 7.09
90 90 90
Al 0.000 0.000 0.247
Bi 0.000 0.000 0.709
O 0.000 0.000 0.010 |
Below is a description of a material. | The chemical formula is: Hf2AlTc.
The XRD pattern shows main peaks at: 19.3°(0.06), 26.2°(0.14), 27.5°(0.25), 38.3°(1.0), 39.2°(0.42), 47.8°(0.12), 53.8°(0.08), 56.7°(0.16), 61.5°(0.06), 63.5°(0.05), 68.6°(0.17), 70.5°(0.33), 82.0°(0.11), 84.4°(0.05).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-192300 | 3.41 4.59 4.59
90 90 90
Hf -0.000 0.000 0.500
Hf 0.000 0.500 -0.000
Tc 0.500 0.000 -0.000
Al 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: ZnCo2O4.
The XRD pattern shows main peaks at: 18.6°(0.19), 30.5°(0.26), 35.7°(0.51), 36.3°(1.0), 37.8°(0.18), 43.3°(0.11), 44.2°(0.22), 57.3°(0.15), 58.4°(0.26), 63.6°(0.42), 64.3°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-10056 | 5.86 5.86 5.79
60 60 59
Zn 0.125 0.625 0.625
Zn 0.625 0.125 0.625
Co 0.992 0.992 0.008
Co 0.258 0.258 0.242
Co 0.625 0.625 0.125
Co 0.625 0.625 0.625
O 0.397 0.397 0.356
O 0.403 0.853 0.372
O 0.397 0.397 0.850
O 0.853 0.403 0.372
O 0.397 0.847 0.878
O 0.847 0.397 0.878
O 0.853 0.853 0.400
O 0.853 0.853 0.894 |
Below is a description of a material. | The chemical formula is: NdZnPd.
The XRD pattern shows main peaks at: 23.9°(0.14), 27.7°(0.11), 33.0°(1.0), 35.9°(1.0), 36.9°(0.4), 42.0°(0.34), 43.6°(0.26), 45.8°(0.27), 51.1°(0.14), 56.5°(0.19), 60.2°(0.19), 63.9°(0.21), 67.6°(0.3), 71.0°(0.11), 76.5°(0.08), 77.9°(0.11).
Generate atomic structure description with lat... | JVASP-150346 | 7.44 7.44 3.96
90 90 120
Nd 0.593 0.000 0.000
Nd 0.000 0.593 0.000
Nd 0.407 0.407 0.000
Zn 0.246 0.000 0.500
Zn 0.000 0.246 0.500
Zn 0.754 0.754 0.500
Pd -0.000 -0.000 0.000
Pd 0.333 0.667 0.500
Pd 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: Ca3BiAs.
The XRD pattern shows main peaks at: 15.3°(0.57), 21.7°(1.0), 30.8°(0.57), 34.6°(0.33), 38.0°(0.5), 44.2°(0.46), 47.0°(0.17), 49.7°(0.23), 54.9°(0.15), 57.3°(0.08), 59.7°(0.28), 64.3°(0.07), 66.5°(0.1), 68.7°(0.14), 73.0°(0.2), 75.1°(0.07), 77.2°(0.07), 81.3°(0.15), 85.4°(0.16).
Genera... | JVASP-36494 | 5.80 5.80 5.80
90 90 90
Ca 0.000 0.500 0.500
Ca 0.500 0.000 0.500
Ca 0.500 0.500 0.000
Bi 0.500 0.500 0.500
As 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ScAgAu.
The XRD pattern shows main peaks at: 10.7°(0.72), 21.4°(0.24), 31.9°(1.0), 32.4°(0.51), 33.8°(0.23), 38.8°(0.23), 45.8°(0.41), 46.1°(0.76), 47.2°(0.09), 51.1°(0.11), 57.2°(0.4), 65.4°(0.07), 66.8°(0.13), 76.0°(0.19), 80.0°(0.06), 85.0°(0.27).
Generate atomic structure description with l... | JVASP-138130 | 2.80 2.80 8.30
90 90 90
Sc 0.000 0.000 0.001
Ag 0.000 0.000 0.333
Au 0.000 0.000 0.680 |
Below is a description of a material. | The chemical formula is: LiMg6Sc.
The XRD pattern shows main peaks at: 11.0°(0.12), 22.0°(0.12), 29.1°(0.08), 35.1°(1.0), 38.4°(0.39), 45.3°(0.11), 55.4°(0.13), 60.8°(0.19), 67.3°(0.27), 74.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189911 | 4.69 4.69 8.01
90 90 90
Li 0.000 -0.000 0.500
Mg 0.500 0.500 0.000
Mg 0.500 0.500 0.500
Mg 0.500 -0.000 0.258
Mg 0.500 0.000 0.742
Mg -0.000 0.500 0.258
Mg 0.000 0.500 0.742
Sc 0.000 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiMnF4.
The XRD pattern shows main peaks at: 19.5°(1.0), 27.0°(0.36), 28.3°(0.49), 33.8°(0.18), 35.3°(0.07), 38.1°(0.48), 40.9°(0.31), 45.2°(0.27), 48.1°(0.08), 51.1°(0.15), 53.7°(0.13), 54.4°(0.15), 55.8°(0.09), 58.5°(0.22), 67.1°(0.12), 69.9°(0.12), 72.0°(0.07), 73.8°(0.05), 77.8°(0.05).
Gene... | JVASP-43549 | 3.16 6.31 6.61
90 93 89
Li 0.500 0.773 0.748
Li 0.500 0.273 0.248
Mn -0.000 0.773 0.248
Mn -0.000 0.273 0.748
F -0.000 0.481 0.248
F -0.000 0.065 0.248
F 0.537 0.273 0.552
F 0.463 0.773 0.444
F 0.462 0.273 0.944
F 0.537 0.773 0.052
F 0.000 0.564 0.748
F 0.000 0.981 0.748 |
Below is a description of a material. | The chemical formula is: SmDy.
The XRD pattern shows main peaks at: 30.9°(1.0), 35.9°(0.6), 51.7°(0.29), 61.4°(0.39), 64.4°(0.11), 76.1°(0.07), 84.2°(0.11), 87.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-156711 | 6.11 6.11 6.11
33 33 33
Sm 0.500 0.500 0.500
Dy 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ScAl2Ga.
The XRD pattern shows main peaks at: 21.7°(0.17), 30.9°(0.16), 38.1°(1.0), 44.3°(0.34), 49.8°(0.07), 54.9°(0.05), 64.3°(0.23), 77.4°(0.24), 81.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187183 | 4.11 4.09 4.09
90 90 90
Sc 0.500 0.500 0.500
Al -0.000 -0.000 0.500
Al -0.000 0.500 -0.000
Ga 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NbF.
The XRD pattern shows main peaks at: 29.6°(0.58), 42.4°(1.0), 52.6°(0.15), 61.5°(0.16), 69.7°(0.21), 77.5°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-129346 | 3.02 3.02 3.02
90 90 90
Nb 0.500 0.500 0.500
F 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaIrPt2.
The XRD pattern shows main peaks at: 11.9°(0.53), 29.1°(0.07), 36.0°(1.0), 37.7°(0.64), 39.7°(0.12), 45.4°(0.29), 53.3°(0.09), 54.4°(0.22), 56.6°(0.13), 67.0°(0.35), 73.6°(0.14), 80.6°(0.08), 82.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-65518 | 3.37 3.37 7.43
90 90 90
Ba 0.500 0.500 0.500
Ir 0.500 0.500 0.000
Pt 0.000 0.000 0.180
Pt 0.000 0.000 0.820 |
Below is a description of a material. | The chemical formula is: SbRuS.
The XRD pattern shows main peaks at: 20.9°(0.26), 22.3°(0.79), 28.7°(0.58), 30.7°(0.81), 32.2°(0.46), 32.7°(0.26), 33.6°(0.97), 34.0°(0.97), 39.4°(0.41), 42.1°(0.25), 42.6°(0.27), 45.8°(1.0), 47.3°(0.28), 47.9°(0.18), 49.5°(0.22), 51.2°(0.51), 52.0°(0.2), 55.0°(0.27), 63.4°(0.25), 70.7°(... | JVASP-153943 | 6.21 6.27 6.29
68 90 90
Sb 0.630 0.851 0.371
Sb 0.130 0.149 0.129
Sb 0.370 0.149 0.629
Sb 0.870 0.851 0.871
Ru 0.013 0.704 0.302
Ru 0.513 0.296 0.198
Ru 0.987 0.296 0.698
Ru 0.487 0.704 0.802
S 0.367 0.648 0.179
S 0.867 0.352 0.321
S 0.633 0.352 0.821
S 0.133 0.648 0.679 |
Below is a description of a material. | The chemical formula is: ICl3.
The XRD pattern shows main peaks at: 11.2°(0.79), 22.5°(0.21), 23.8°(0.73), 26.5°(0.87), 26.8°(1.0), 29.1°(0.18), 32.9°(0.94), 34.1°(0.12), 35.3°(0.14), 41.5°(0.13), 41.8°(0.17), 46.0°(0.24), 46.5°(0.15), 47.1°(0.18), 50.1°(0.15), 51.4°(0.29), 52.6°(0.12), 54.1°(0.3), 54.5°(0.18), 63.3°(0... | JVASP-124260 | 4.52 4.02 7.89
90 89 124
I 0.777 1.000 0.379
Cl 0.085 0.000 0.636
Cl 0.720 0.000 0.884
Cl 0.417 1.000 0.101 |
Below is a description of a material. | The chemical formula is: ZnNi3Sb2.
The XRD pattern shows main peaks at: 28.5°(0.39), 36.9°(1.0), 44.3°(0.82), 48.2°(0.27), 53.5°(0.07), 59.0°(0.25), 61.2°(0.09), 67.5°(0.1), 76.6°(0.2), 81.5°(0.12), 84.3°(0.1), 86.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16635 | 4.09 4.09 6.70
90 90 119
Zn 0.000 0.000 0.000
Ni 0.000 0.000 0.500
Ni 0.333 0.667 0.905
Ni 0.667 0.333 0.095
Sb 0.333 0.667 0.302
Sb 0.667 0.333 0.698 |
Below is a description of a material. | The chemical formula is: HfTc.
The XRD pattern shows main peaks at: 27.4°(0.09), 39.1°(1.0), 56.5°(0.17), 70.9°(0.34), 84.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16545 | 3.26 3.26 3.26
90 90 90
Hf 0.000 0.000 0.000
Tc 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: V6O11F.
The XRD pattern shows main peaks at: 27.0°(0.92), 27.7°(0.94), 36.9°(1.0), 39.1°(0.12), 41.7°(0.19), 42.2°(0.19), 43.5°(0.06), 54.5°(0.55), 55.3°(0.58), 57.3°(0.19), 64.5°(0.09), 65.0°(0.16), 69.5°(0.19), 72.1°(0.11).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-48348 | 6.43 2.87 10.40
90 108 90
V 0.009 0.000 0.018
V 0.173 0.500 0.346
V 0.497 0.500 0.995
V 0.661 0.000 0.322
V 0.335 0.000 0.671
V 0.822 0.500 0.644
O 0.967 0.000 0.335
O 0.400 0.500 0.801
O 0.731 0.500 0.463
O 0.268 0.500 0.537
O 0.597 0.500 0.195
O 0.703 0.000 0.999
O 0.368 0.000 0.335
O 0.636 0.000 0.667
O 0.295 0.000 ... |
Below is a description of a material. | The chemical formula is: K2TcCl6.
The XRD pattern shows main peaks at: 15.7°(0.84), 18.2°(0.35), 25.9°(0.37), 30.4°(0.42), 31.8°(0.52), 36.9°(1.0), 53.2°(0.56), 66.5°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-3828 | 6.89 6.89 6.89
60 60 60
K 0.750 0.750 0.750
K 0.250 0.250 0.250
Tc 0.000 0.000 0.000
Cl 0.243 0.757 0.757
Cl 0.243 0.757 0.243
Cl 0.757 0.243 0.757
Cl 0.757 0.243 0.243
Cl 0.757 0.757 0.243
Cl 0.243 0.243 0.757 |
Below is a description of a material. | The chemical formula is: BeTlCl.
The XRD pattern shows main peaks at: 16.1°(1.0), 19.8°(0.57), 21.8°(0.96), 26.8°(0.65), 28.9°(0.5), 31.4°(0.42), 32.5°(0.37), 33.1°(0.2), 33.5°(0.35), 34.8°(0.59), 38.9°(0.17), 39.8°(0.42), 40.1°(0.18), 42.6°(0.34), 43.0°(0.24), 47.8°(0.24), 48.9°(0.22), 52.7°(0.15), 55.8°(0.15), 66.2°(... | JVASP-117666 | 5.74 4.67 3.33
90 90 105
Be 0.013 -0.058 0.000
Tl -0.132 0.392 0.000
Cl 0.351 -0.017 0.000 |
Below is a description of a material. | The chemical formula is: LiBeIr.
The XRD pattern shows main peaks at: 20.9°(0.72), 32.0°(1.0), 42.4°(0.12), 43.2°(0.26), 44.2°(0.47), 48.4°(0.36), 62.1°(0.17), 62.9°(0.18), 66.8°(0.14), 72.1°(0.21), 78.6°(0.08), 79.8°(0.17), 81.9°(0.07), 86.4°(0.08).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-179747 | 4.75 4.75 4.75
143 143 52
Li 0.331 0.331 -0.000
Be 0.038 0.038 0.000
Ir 0.631 0.631 -0.000 |
Below is a description of a material. | The chemical formula is: LiY3.
The XRD pattern shows main peaks at: 18.2°(0.3), 25.8°(0.25), 31.8°(1.0), 36.8°(0.46), 41.4°(0.14), 45.5°(0.1), 53.1°(0.35), 56.6°(0.07), 63.2°(0.41), 66.4°(0.11), 72.5°(0.05), 78.4°(0.05), 87.1°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and at... | JVASP-99798 | 4.88 4.88 4.88
90 90 90
Li 0.000 0.000 0.000
Y 0.500 0.500 0.000
Y 0.500 0.000 0.500
Y 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: ScAgP.
The XRD pattern shows main peaks at: 23.8°(0.28), 33.4°(1.0), 41.9°(0.4), 47.2°(0.08), 53.5°(0.06), 54.6°(0.22), 64.9°(0.2), 71.1°(0.18), 76.5°(0.06), 78.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-182900 | 4.31 4.31 3.85
90 90 119
Sc 0.667 0.333 0.500
Ag -0.000 0.000 -0.000
P 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: RbMg.
The XRD pattern shows main peaks at: 17.6°(0.12), 20.3°(0.64), 22.7°(0.58), 23.4°(0.5), 24.3°(1.0), 24.7°(0.76), 27.6°(0.45), 28.8°(0.47), 29.9°(0.64), 33.6°(0.34), 38.9°(0.2), 39.4°(0.34), 41.4°(0.22), 42.2°(0.35), 43.5°(0.33), 44.0°(0.22), 47.6°(0.16), 52.4°(0.16), 54.0°(0.13), 59.6°(0.... | JVASP-38242 | 5.33 7.69 10.10
48 90 90
Rb 0.500 0.333 0.105
Rb 0.000 0.713 0.570
Rb 0.000 0.954 0.950
Mg 0.500 0.600 0.343
Mg 0.000 0.333 0.422
Mg 0.500 0.067 0.610 |
Below is a description of a material. | The chemical formula is: NdDy3.
The XRD pattern shows main peaks at: 28.7°(0.24), 31.5°(0.25), 32.8°(1.0), 43.1°(0.15), 50.8°(0.19), 56.9°(0.19), 61.0°(0.21), 61.8°(0.15), 79.8°(0.08), 87.6°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39442 | 7.18 7.18 5.68
90 90 120
Nd 0.667 0.333 0.750
Nd 0.333 0.667 0.250
Dy 0.835 0.165 0.250
Dy 0.835 0.669 0.250
Dy 0.331 0.165 0.250
Dy 0.165 0.835 0.750
Dy 0.165 0.331 0.750
Dy 0.669 0.835 0.750 |
Below is a description of a material. | The chemical formula is: Li5Ti2Co3O10.
The XRD pattern shows main peaks at: 12.9°(1.0), 18.6°(0.84), 23.4°(0.17), 27.2°(0.26), 30.1°(0.17), 33.3°(0.09), 36.2°(0.16), 36.9°(0.1), 37.9°(0.18), 39.3°(0.06), 41.2°(0.06), 43.4°(0.58), 44.0°(0.62), 44.8°(0.58), 63.7°(0.27), 64.5°(0.16), 65.1°(0.15), 80.4°(0.08), 80.9°(0.08).... | JVASP-48576 | 5.07 5.03 7.56
71 71 81
Li 0.227 0.501 0.592
Li 0.424 0.489 0.202
Li 0.501 0.005 0.496
Li 0.783 0.511 0.403
Li 0.581 0.509 0.796
Ti 0.113 0.996 0.296
Ti 0.882 0.013 0.700
Co 0.310 0.999 0.888
Co 0.696 0.003 0.101
Co 0.001 0.500 0.999
O 0.861 0.779 0.542
O 0.024 0.760 0.146
O 0.140 0.227 0.455
O 0.356 0.241 0.057
O 0.22... |
Below is a description of a material. | The chemical formula is: Al2Zn3S6.
The XRD pattern shows main peaks at: 14.4°(0.47), 27.1°(1.0), 29.0°(0.44), 30.9°(0.64), 40.2°(0.49), 48.0°(0.57), 52.6°(0.6), 56.0°(0.12), 57.0°(0.31), 73.9°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-145450 | 7.23 7.23 7.23
54 54 54
Al 0.001 0.001 0.001
Al 0.666 0.666 0.666
Zn 0.811 0.185 0.505
Zn 0.505 0.811 0.185
Zn 0.185 0.505 0.811
S 0.954 0.294 0.637
S 0.637 0.954 0.294
S 0.294 0.637 0.954
S 0.790 0.790 0.790
S 0.448 0.448 0.448
S 0.126 0.126 0.126 |
Below is a description of a material. | The chemical formula is: Zr2N3O.
The XRD pattern shows main peaks at: 18.4°(0.88), 29.9°(0.18), 32.1°(1.0), 35.3°(0.39), 44.4°(0.7), 48.5°(0.33), 57.2°(0.18), 59.3°(0.17), 62.1°(0.07), 65.9°(0.22), 67.1°(0.16), 71.7°(0.17), 75.2°(0.09), 89.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-139525 | 5.58 5.58 2.99
90 90 120
Zr 0.667 0.333 0.500
Zr 0.333 0.667 0.500
N 0.500 0.500 0.000
N 0.500 0.000 0.000
N 0.000 0.500 0.000
O 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Cr2NiS4.
The XRD pattern shows main peaks at: 15.9°(0.23), 17.9°(0.62), 28.0°(0.19), 29.5°(0.34), 31.6°(0.16), 32.5°(0.4), 34.7°(0.2), 36.0°(0.63), 36.4°(0.27), 36.8°(0.15), 37.5°(0.34), 44.1°(0.31), 44.4°(0.28), 45.8°(0.66), 47.1°(1.0), 48.8°(0.32), 53.2°(0.17), 56.8°(0.47), 58.6°(0.31), 59.6°... | JVASP-14344 | 3.15 5.68 6.31
113 104 90
Cr 0.759 0.816 0.518
Cr 0.241 0.184 0.482
Ni 0.500 0.500 0.000
S 0.609 0.945 0.218
S 0.391 0.055 0.782
S 0.142 0.482 0.284
S 0.858 0.518 0.716 |
Below is a description of a material. | The chemical formula is: Tm2S3.
The XRD pattern shows main peaks at: 16.6°(0.16), 24.0°(0.69), 24.6°(1.0), 25.1°(0.27), 25.7°(0.15), 27.0°(0.43), 27.9°(0.39), 28.3°(0.43), 30.6°(0.14), 31.7°(0.58), 32.8°(0.15), 34.5°(0.19), 35.0°(0.42), 37.7°(0.19), 40.4°(0.19), 43.2°(0.46), 44.8°(0.29), 47.0°(0.37), 47.8°(0.21), 53.7°... | JVASP-18999 | 10.86 3.87 11.13
90 108 90
Tm 0.818 0.250 0.997
Tm 0.182 0.750 0.003
Tm 0.456 0.250 0.809
Tm 0.544 0.750 0.191
Tm 0.068 0.250 0.668
Tm 0.932 0.750 0.332
Tm 0.339 0.250 0.417
Tm 0.661 0.750 0.583
S 0.246 0.750 0.777
S 0.754 0.250 0.223
S 0.418 0.750 0.599
S 0.582 0.250 0.401
S 0.897 0.750 0.563
S 0.979 0.750 0.114
S 0.3... |
Below is a description of a material. | The chemical formula is: RbBiF6.
The XRD pattern shows main peaks at: 17.5°(0.47), 23.0°(1.0), 26.5°(0.71), 29.0°(0.15), 35.3°(0.28), 40.4°(0.21), 42.6°(0.64), 47.0°(0.14), 48.7°(0.12), 54.7°(0.22), 60.0°(0.13), 63.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-3801 | 5.17 5.17 5.17
97 97 97
Rb 0.500 0.500 0.500
Bi 0.000 0.000 0.000
F 0.212 0.926 0.341
F 0.926 0.341 0.212
F 0.659 0.788 0.074
F 0.074 0.659 0.788
F 0.788 0.074 0.659
F 0.341 0.212 0.926 |
Below is a description of a material. | The chemical formula is: Y2InCu.
The XRD pattern shows main peaks at: 8.7°(1.0), 10.1°(0.33), 14.2°(0.18), 16.7°(0.24), 17.4°(0.21), 20.2°(0.08), 22.0°(0.12), 24.8°(0.09), 26.3°(0.16), 30.4°(0.08), 32.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-81160 | 11.50 12.22 12.22
61 61 61
Y 0.760 0.000 0.000
Y 0.240 1.000 1.000
In 0.500 -0.000 -0.000
Cu 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Pa3Te.
The XRD pattern shows main peaks at: 33.7°(1.0), 39.1°(0.51), 56.4°(0.33), 67.4°(0.41), 70.8°(0.13), 84.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-125735 | 4.61 4.61 4.61
90 90 90
Pa 0.000 0.500 0.000
Pa 0.500 0.000 0.000
Pa 0.500 0.500 0.500
Te 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: BaLuFe4O7.
The XRD pattern shows main peaks at: 17.3°(0.2), 28.3°(0.63), 28.6°(0.33), 33.0°(0.53), 33.6°(1.0), 35.0°(0.24), 49.8°(0.17), 50.5°(0.3), 52.6°(0.15), 53.5°(0.13), 54.0°(0.3), 58.5°(0.33), 59.3°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-121414 | 6.32 6.32 6.32
120 120 88
Ba 0.250 0.750 0.500
Lu 0.000 0.000 0.000
Fe 0.631 0.850 0.250
Fe 0.600 0.381 0.750
Fe 0.619 0.369 0.219
Fe 0.150 0.400 0.781
O 0.691 0.179 0.916
O 0.263 0.775 0.084
O 0.225 0.309 0.488
O 0.821 0.737 0.512
O 0.243 0.243 -0.000
O 0.757 0.757 0.000
O 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: La2TlHg.
The XRD pattern shows main peaks at: 32.2°(1.0), 46.1°(0.17), 57.4°(0.38), 67.3°(0.12), 76.6°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39278 | 5.56 5.56 5.56
60 60 60
La 0.000 0.000 0.000
La 0.500 0.500 0.500
Tl 0.750 0.750 0.750
Hg 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Sc2TcPt.
The XRD pattern shows main peaks at: 23.8°(0.13), 27.5°(0.36), 39.3°(1.0), 46.5°(0.07), 48.6°(0.1), 56.8°(0.17), 64.2°(0.13), 71.3°(0.3), 84.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41870 | 4.58 4.58 4.58
59 59 59
Sc 0.500 0.500 0.500
Sc 0.000 0.000 0.000
Tc 0.750 0.750 0.750
Pt 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Al2CoRu.
The XRD pattern shows main peaks at: 26.3°(0.09), 30.5°(0.36), 43.7°(1.0), 54.2°(0.09), 63.5°(0.16), 72.1°(0.1), 80.2°(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-191427 | 4.14 4.14 4.14
60 60 60
Ru 0.500 0.500 0.500
Co -0.000 -0.000 0.000
Al 0.250 0.250 0.250
Al 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Mo3WSe4S4.
The XRD pattern shows main peaks at: 3.4°(1.0), 6.9°(0.06), 10.3°(0.08), 13.8°(0.51), 31.7°(0.23), 34.7°(0.09), 56.5°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28578 | 3.26 3.26 25.69
89 90 120
Mo 0.334 0.667 0.006
Mo 0.333 0.666 0.496
Mo 0.667 0.333 0.255
W 0.667 0.334 0.746
Se 0.333 0.667 0.813
Se 0.667 0.334 0.940
Se 0.667 0.334 0.072
Se 0.334 0.667 0.680
S 0.333 0.666 0.315
S 0.666 0.333 0.436
S 0.666 0.332 0.556
S 0.333 0.667 0.195 |
Below is a description of a material. | The chemical formula is: BaHg.
The XRD pattern shows main peaks at: 30.4°(1.0), 43.5°(0.18), 54.0°(0.39), 63.3°(0.12), 71.8°(0.17), 87.9°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-20429 | 4.16 4.16 4.16
90 90 90
Ba 0.000 0.000 0.000
Hg 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: KNaO3.
The XRD pattern shows main peaks at: 28.9°(1.0), 35.6°(0.7), 41.4°(0.88), 51.2°(0.35), 59.9°(0.53), 67.9°(0.15), 71.7°(0.15), 75.4°(0.15), 82.7°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39402 | 4.37 4.37 4.37
90 90 90
K 0.000 0.000 0.000
Na 0.500 0.500 0.500
O 0.500 0.000 0.500
O 0.500 0.500 0.000
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: P3N5.
The XRD pattern shows main peaks at: 19.3°(0.35), 24.6°(1.0), 32.8°(0.09), 36.7°(0.13), 37.5°(0.07), 39.2°(0.12), 45.0°(0.08), 59.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22634 | 5.04 5.04 8.81
100 101 108
P 0.232 0.482 0.750
P 0.375 0.662 0.444
P 0.282 0.069 0.944
P 0.625 0.338 0.556
P 0.718 0.931 0.056
P 0.768 0.518 0.250
N 0.612 0.501 0.401
N 0.300 0.228 0.807
N 0.388 0.499 0.599
N 0.600 0.212 0.099
N 0.920 0.493 0.693
N 0.700 0.772 0.193
N 0.500 -0.000 0.500
N 0.400 0.788 0.901
N 0.080 0.50... |
Below is a description of a material. | The chemical formula is: NaU3O8.
The XRD pattern shows main peaks at: 21.0°(0.6), 25.8°(1.0), 33.5°(0.82), 42.8°(0.14), 45.5°(0.26), 50.6°(0.6), 53.0°(0.13), 57.6°(0.16), 64.2°(0.19), 70.4°(0.11), 72.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-176298 | 4.23 6.91 6.91
120 90 90
Na 0.500 0.367 0.367
U 0.000 0.005 0.005
U -0.000 0.367 0.729
U -0.000 0.729 0.367
O 0.500 0.367 0.714
O 0.500 0.714 0.367
O -0.000 0.608 0.608
O 0.000 0.367 0.127
O 0.000 0.127 0.367
O 0.500 0.021 0.021
O 0.000 0.700 0.034
O 0.000 0.034 0.700 |
Below is a description of a material. | The chemical formula is: Na3CuO2.
The XRD pattern shows main peaks at: 20.2°(0.66), 26.8°(1.0), 30.4°(0.42), 33.4°(0.52), 33.8°(0.79), 42.1°(0.07), 43.7°(0.68), 47.4°(0.64), 48.4°(0.72), 55.3°(0.08), 56.1°(0.28), 75.7°(0.17), 88.9°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-162416 | 5.96 5.96 5.96
67 67 67
Na 0.250 0.990 0.510
Na 0.010 0.490 0.750
Na 0.490 0.750 0.010
Na 0.510 0.250 0.990
Na 0.990 0.510 0.250
Na 0.750 0.010 0.490
Cu -0.000 0.000 0.000
Cu 0.500 0.500 0.500
O 0.368 0.368 0.368
O 0.868 0.868 0.868
O 0.632 0.632 0.632
O 0.132 0.132 0.132 |
Below is a description of a material. | The chemical formula is: GaMoS2.
The XRD pattern shows main peaks at: 9.9°(0.44), 19.9°(0.42), 32.7°(0.52), 38.6°(1.0), 40.4°(0.1), 45.0°(0.1), 52.9°(0.36), 58.3°(0.21), 62.3°(0.12), 72.1°(0.16), 73.3°(0.1), 82.6°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-114275 | 3.16 3.16 8.94
90 90 120
Ga 0.000 0.000 0.000
Mo 0.000 0.000 0.500
S 0.333 0.667 0.678
S 0.333 0.667 0.322 |
Below is a description of a material. | The chemical formula is: Sm2CuO4.
The XRD pattern shows main peaks at: 23.8°(0.19), 31.9°(1.0), 32.2°(0.36), 44.4°(0.18), 45.2°(0.07), 46.2°(0.26), 56.6°(0.15), 57.2°(0.37), 58.6°(0.07), 66.6°(0.09), 67.4°(0.08), 76.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-15337 | 3.93 3.93 6.63
107 107 89
Sm 0.650 0.650 0.300
Sm 0.350 0.350 0.700
Cu 0.000 0.000 0.000
O 0.250 0.750 0.500
O 0.750 0.250 0.500
O -0.000 0.500 0.000
O 0.500 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: Li5Cr2Fe3O10.
The XRD pattern shows main peaks at: 12.6°(0.76), 18.7°(1.0), 22.9°(0.23), 26.5°(0.14), 27.0°(0.18), 30.4°(0.13), 30.8°(0.1), 33.2°(0.09), 35.9°(0.13), 36.5°(0.12), 37.7°(0.26), 43.2°(0.59), 43.8°(0.57), 44.7°(0.56), 62.9°(0.17), 63.4°(0.16), 64.0°(0.28), 64.6°(0.15), 80.3°(0.07),... | JVASP-47004 | 5.07 5.02 7.81
70 69 79
Li 0.503 0.786 0.409
Li 0.507 0.607 0.780
Li 0.999 0.499 0.500
Li 0.491 0.391 0.221
Li 0.495 0.213 0.592
Cr 0.002 0.902 0.690
Cr 0.996 0.097 0.310
Fe 0.003 0.689 0.102
Fe 0.499 0.999 0.000
Fe -0.005 0.309 0.898
O 0.224 0.134 0.456
O 0.226 0.943 0.846
O 0.774 0.865 0.545
O 0.743 0.668 0.942
O 0.2... |
Below is a description of a material. | The chemical formula is: Rb3TlCl6.
The XRD pattern shows main peaks at: 13.7°(0.26), 15.8°(0.28), 22.4°(1.0), 31.9°(0.62), 39.4°(0.45), 45.8°(0.42), 56.9°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107861 | 7.93 7.93 7.93
60 60 60
Rb 0.750 0.750 0.750
Rb 0.250 0.250 0.250
Rb 0.500 0.500 0.500
Tl 0.000 0.000 0.000
Cl 0.768 0.232 0.232
Cl 0.232 0.232 0.768
Cl 0.232 0.768 0.768
Cl 0.232 0.768 0.232
Cl 0.768 0.232 0.768
Cl 0.768 0.768 0.232 |
Below is a description of a material. | The chemical formula is: MoW3Se6S2.
The XRD pattern shows main peaks at: 2.6°(1.0), 5.1°(0.45), 7.7°(0.09), 12.8°(0.15), 31.4°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28935 | 3.29 3.29 34.53
90 90 119
Mo 0.667 0.333 0.281
W 0.333 0.667 0.096
W 0.333 0.667 0.466
W 0.667 0.333 0.659
Se 0.333 0.667 0.708
Se 0.667 0.333 0.047
Se 0.667 0.333 0.417
Se 0.667 0.333 0.145
Se 0.667 0.333 0.515
Se 0.333 0.667 0.610
S 0.333 0.667 0.326
S 0.333 0.667 0.237 |
Below is a description of a material. | The chemical formula is: ZrPb.
The XRD pattern shows main peaks at: 17.6°(0.14), 30.9°(0.27), 35.7°(1.0), 47.8°(0.18), 54.9°(0.16), 64.1°(0.17), 67.2°(0.31), 75.7°(0.05), 89.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-123422 | 3.35 3.35 5.04
90 90 119
Zr 0.333 0.667 0.750
Pb 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: NaYF2.
The XRD pattern shows main peaks at: 14.0°(1.0), 27.2°(0.3), 28.3°(0.36), 30.7°(0.7), 38.9°(0.61), 39.6°(0.2), 41.5°(0.24), 43.0°(0.06), 48.8°(0.3), 51.6°(0.44), 56.2°(0.17), 58.2°(0.09), 59.3°(0.09), 64.0°(0.13), 65.4°(0.19), 70.9°(0.07), 72.4°(0.06), 79.7°(0.2), 81.7°(0.09).
Generate a... | JVASP-138900 | 3.28 3.28 6.32
90 90 90
Na 0.500 0.500 0.503
Y 0.000 0.000 0.016
F 0.000 0.000 0.365
F 0.500 0.500 0.125 |
Below is a description of a material. | The chemical formula is: Pu5Si3.
The XRD pattern shows main peaks at: 24.4°(0.54), 24.9°(0.57), 31.0°(0.13), 33.3°(1.0), 34.7°(0.77), 36.2°(0.18), 36.8°(0.93), 37.9°(0.13), 39.5°(0.3), 42.6°(0.46), 49.9°(0.19), 54.1°(0.13), 54.8°(0.16), 56.3°(0.35), 58.5°(0.22), 59.7°(0.13), 60.9°(0.29), 63.2°(0.17), 65.5°(0.18), 87.0°... | JVASP-153203 | 8.54 8.54 8.54
94 94 146
Pu 0.250 0.750 0.500
Pu 0.750 0.250 0.500
Pu 0.223 0.915 0.139
Pu 0.777 0.085 0.861
Pu 0.085 0.223 0.308
Pu 0.915 0.777 0.692
Pu 0.723 0.585 0.308
Pu 0.277 0.415 0.692
Pu 0.585 0.277 0.861
Pu 0.415 0.723 0.139
Si 0.750 0.750 0.000
Si 0.250 0.250 0.000
Si 0.659 0.841 0.500
Si 0.341 0.159 0.500
S... |
Below is a description of a material. | The chemical formula is: TcP2.
The XRD pattern shows main peaks at: 18.1°(1.0), 28.5°(0.24), 30.8°(0.49), 34.0°(0.51), 35.9°(0.87), 47.1°(0.38), 48.6°(0.62), 51.9°(0.35), 55.4°(0.19), 56.1°(0.13), 59.4°(0.08), 62.3°(0.07), 64.3°(0.06), 65.5°(0.11), 67.2°(0.14), 71.5°(0.08), 76.1°(0.16), 80.1°(0.11), 83.5°(0.05), 85.3°(... | JVASP-185612 | 3.28 3.54 4.90
90 90 117
Tc 0.326 0.652 0.500
P 0.004 0.007 0.770
P 0.004 0.007 0.230 |
Below is a description of a material. | The chemical formula is: DySiCu.
The XRD pattern shows main peaks at: 24.8°(0.35), 27.5°(0.05), 34.5°(1.0), 43.7°(0.42), 48.4°(0.1), 50.9°(0.05), 55.1°(0.08), 56.8°(0.23), 67.2°(0.23), 74.3°(0.22), 80.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86511 | 4.14 4.14 7.52
90 90 120
Dy 0.000 0.000 0.500
Dy 0.000 0.000 0.000
Si 0.667 0.333 0.250
Si 0.333 0.667 0.750
Cu 0.333 0.667 0.250
Cu 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: ErZnIn.
The XRD pattern shows main peaks at: 22.0°(0.1), 33.8°(1.0), 38.7°(0.64), 52.3°(0.28), 66.5°(0.24), 66.9°(0.28), 70.0°(0.11), 82.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35864 | 4.66 4.66 7.05
90 90 120
Er 0.000 0.000 0.500
Er 0.000 0.000 0.000
Zn 0.667 0.333 0.750
Zn 0.333 0.667 0.250
In 0.667 0.333 0.250
In 0.333 0.667 0.750 |
Below is a description of a material. | The chemical formula is: VB11.
The XRD pattern shows main peaks at: 19.8°(0.23), 21.5°(0.11), 23.1°(1.0), 23.8°(0.39), 28.2°(0.11), 30.5°(0.2), 36.2°(0.51), 37.6°(0.24), 38.3°(0.28), 39.6°(0.17), 42.3°(0.13), 43.3°(0.39), 47.1°(0.29), 48.7°(0.1), 50.4°(0.09), 54.8°(0.12), 56.5°(0.1), 60.9°(0.11), 61.8°(0.13), 63.5°(0.1... | JVASP-125171 | 5.12 5.88 5.12
51 56 51
V 0.023 0.605 0.023
B -0.007 0.070 0.627
B 0.627 0.070 -0.007
B 0.375 0.947 0.013
B 0.982 0.293 0.982
B 0.013 0.947 0.375
B 0.255 0.621 0.255
B 0.223 0.216 0.613
B 0.613 0.216 0.223
B 0.384 0.801 0.779
B 0.732 0.414 0.732
B 0.779 0.801 0.384 |
Below is a description of a material. | The chemical formula is: Be5Au.
The XRD pattern shows main peaks at: 25.2°(1.0), 29.2°(0.57), 41.8°(0.52), 49.5°(0.61), 51.8°(0.16), 60.6°(0.07), 66.7°(0.19), 68.7°(0.21), 76.3°(0.14), 81.9°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-19629 | 4.32 4.32 4.32
60 60 60
Be 0.625 0.126 0.625
Be 0.250 0.250 0.250
Be 0.625 0.625 0.625
Be 0.625 0.625 0.126
Be 0.126 0.625 0.625
Au 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: PuFe2Si2.
The XRD pattern shows main peaks at: 18.9°(0.14), 24.5°(1.0), 32.1°(0.2), 36.7°(0.74), 37.5°(1.0), 38.4°(0.18), 46.1°(0.41), 52.9°(0.26), 54.1°(0.22), 60.3°(0.36), 61.5°(0.18), 67.2°(0.14), 68.8°(0.18), 79.6°(0.24).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-14087 | 3.94 3.94 5.46
111 111 90
Pu 0.000 0.000 0.000
Fe 0.250 0.750 0.500
Fe 0.750 0.250 0.500
Si 0.630 0.630 0.260
Si 0.370 0.370 0.740 |
Below is a description of a material. | The chemical formula is: ScBiO3.
The XRD pattern shows main peaks at: 21.9°(0.44), 31.1°(1.0), 38.4°(0.32), 44.6°(0.32), 50.2°(0.23), 55.4°(0.43), 64.9°(0.19), 69.4°(0.12), 73.8°(0.17), 78.0°(0.12), 82.2°(0.07), 86.3°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-34231 | 4.06 4.06 4.06
90 90 90
Sc 0.000 0.000 0.000
Bi 0.500 0.500 0.500
O 0.000 0.500 0.000
O 0.000 0.000 0.500
O 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: AcKr.
The XRD pattern shows main peaks at: 10.9°(0.37), 22.0°(0.47), 27.1°(0.3), 29.3°(1.0), 35.2°(0.34), 43.4°(0.37), 44.8°(0.07), 48.0°(0.17), 53.3°(0.3), 57.2°(0.17), 64.2°(0.12), 66.7°(0.11), 67.7°(0.12), 77.8°(0.14), 86.3°(0.1).
Generate atomic structure description with lattice lengths, a... | JVASP-128468 | 3.79 3.79 8.09
90 90 119
Ac 0.333 0.667 0.250
Kr 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: ScV.
The XRD pattern shows main peaks at: 38.7°(1.0), 56.0°(0.16), 70.1°(0.3), 83.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-122984 | 3.29 3.29 3.29
90 90 90
Sc 0.000 0.000 0.000
V 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: LiCoP2O7.
The XRD pattern shows main peaks at: 18.1°(0.72), 22.4°(0.54), 25.0°(0.36), 30.2°(1.0), 30.8°(0.75), 31.4°(0.82), 36.8°(0.21), 44.5°(0.29), 45.4°(0.24), 46.0°(0.08), 48.4°(0.11), 50.7°(0.18), 51.3°(0.21), 57.8°(0.09), 60.2°(0.24), 64.9°(0.09), 65.5°(0.09), 66.5°(0.1), 73.9°(0.12), 80.... | JVASP-13166 | 4.40 5.09 5.09
102 98 98
Li 0.724 0.083 0.309
Co 0.724 0.452 0.940
P 0.132 0.005 0.806
P 0.315 0.586 0.387
O 0.465 0.457 0.600
O -0.000 0.398 0.240
O 0.533 0.681 0.200
O 0.447 0.152 0.995
O 0.224 0.873 0.519
O 0.915 0.192 0.711
O 0.982 0.792 0.935 |
Below is a description of a material. | The chemical formula is: Ba4InGe.
The XRD pattern shows main peaks at: 15.4°(0.16), 25.3°(0.17), 29.8°(1.0), 31.1°(0.46), 36.1°(0.1), 44.6°(0.07), 47.5°(0.36), 52.0°(0.33), 61.1°(0.13), 61.9°(0.21), 73.1°(0.22), 84.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64491 | 7.03 7.03 7.03
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
In 0.000 0.000 0.000
Ge 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BaGaPt.
The XRD pattern shows main peaks at: 18.6°(0.12), 23.2°(0.12), 29.9°(1.0), 37.7°(0.18), 40.7°(0.43), 45.1°(0.07), 51.3°(0.22), 56.7°(0.33), 63.3°(0.12), 67.5°(0.2), 74.1°(0.07), 78.0°(0.06), 86.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-179570 | 4.43 4.43 4.77
90 90 120
Ba 0.000 -0.000 0.000
Ga 0.333 0.667 0.500
Pt 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: Li2TlF3.
The XRD pattern shows main peaks at: 10.5°(1.0), 21.1°(0.22), 31.9°(0.08), 33.0°(0.28), 34.7°(0.44), 39.5°(0.52), 43.1°(0.07), 46.6°(0.2), 55.3°(0.15), 58.9°(0.1), 60.0°(0.09), 63.3°(0.08), 65.3°(0.07), 68.6°(0.07), 70.2°(0.06), 73.3°(0.08), 75.7°(0.08).
Generate atomic structure descr... | JVASP-138845 | 3.14 3.14 8.40
90 90 120
Li 0.333 0.667 0.132
Li 0.667 0.333 0.868
Tl 0.000 0.000 0.500
F 0.333 0.667 0.740
F 0.667 0.333 0.260
F 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ScBe2Pb.
The XRD pattern shows main peaks at: 15.0°(0.66), 25.5°(1.0), 29.7°(0.64), 30.2°(0.35), 36.3°(0.53), 39.5°(0.3), 39.9°(0.79), 47.9°(0.42), 52.3°(0.19), 53.3°(0.12), 54.7°(0.13), 59.0°(0.2), 59.9°(0.11), 61.3°(0.2), 67.7°(0.33), 68.8°(0.14), 74.7°(0.12), 77.9°(0.09), 86.0°(0.09), 88.3°(... | JVASP-71278 | 3.50 3.50 5.92
90 90 90
Sc 0.500 0.500 0.500
Be 0.000 0.000 0.690
Be 0.000 0.000 0.310
Pb 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Ba2Ti3AlO8.
The XRD pattern shows main peaks at: 7.8°(0.22), 15.7°(0.06), 22.5°(0.09), 23.8°(0.13), 27.5°(0.19), 32.0°(0.46), 32.8°(1.0), 35.8°(0.14), 40.1°(0.25), 45.9°(0.35), 52.0°(0.06), 54.3°(0.06), 57.5°(0.38), 62.4°(0.1), 66.9°(0.1), 76.0°(0.08), 76.5°(0.08), 80.9°(0.07).
Generate atomic ... | JVASP-9345 | 3.96 3.96 11.31
90 90 90
Ba 0.500 0.500 0.824
Ba 0.500 0.500 0.176
Ti 0.000 0.000 0.639
Ti 0.000 0.000 0.000
Ti 0.000 0.000 0.361
Al 0.500 0.500 0.500
O 0.500 0.000 0.616
O 0.000 0.500 0.616
O 0.000 0.500 0.000
O 0.000 0.000 0.813
O 0.500 0.000 0.384
O 0.000 0.500 0.384
O 0.000 0.000 0.187
O 0.500 0.000 0.000 |
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