instruction stringclasses 1
value | input stringlengths 172 433 | id stringlengths 7 12 | output stringlengths 43 458 |
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Below is a description of a material. | The chemical formula is: Ga2CuAgS4.
The XRD pattern shows main peaks at: 28.3°(1.0), 32.3°(0.12), 46.3°(0.2), 47.3°(0.38), 55.2°(0.28), 56.9°(0.13), 67.6°(0.06), 86.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109746 | 6.61 6.61 6.61
130 130 72
Ga 0.750 0.250 0.500
Ga 0.500 0.500 0.000
Cu 0.000 0.000 0.000
Ag 0.250 0.750 0.500
S 0.648 0.615 0.499
S 0.116 0.150 0.501
S 0.850 0.352 0.967
S 0.385 0.884 0.033 |
Below is a description of a material. | The chemical formula is: BaAlCuNiO5.
The XRD pattern shows main peaks at: 11.9°(0.09), 26.8°(0.24), 34.1°(1.0), 36.2°(0.23), 49.1°(0.24), 50.6°(0.06), 56.8°(0.06), 61.0°(0.32), 62.4°(0.1), 67.7°(0.06), 71.9°(0.09), 82.1°(0.1), 83.3°(0.05), 88.0°(0.06).
Generate atomic structure description with lattice lengths, angles,... | JVASP-8419 | 3.71 3.71 7.46
90 90 90
Ba 0.000 0.000 0.970
Al 0.000 0.000 0.463
Cu 0.500 0.500 0.249
Ni 0.500 0.500 0.688
O 0.000 0.500 0.629
O 0.500 0.000 0.629
O 0.000 0.500 0.304
O 0.500 0.000 0.304
O 0.500 0.500 0.953 |
Below is a description of a material. | The chemical formula is: AlCO3.
The XRD pattern shows main peaks at: 21.5°(1.0), 34.0°(0.1), 34.6°(0.1), 37.8°(0.41), 43.6°(0.12), 51.8°(0.12), 52.3°(0.15), 58.9°(0.07), 60.9°(0.07), 62.1°(0.06), 68.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-134841 | 4.95 4.95 2.75
104 104 57
Al 0.609 0.609 0.514
C 0.972 0.972 0.887
O 0.816 0.816 0.748
O 0.305 0.808 -0.033
O 0.808 0.305 -0.033 |
Below is a description of a material. | The chemical formula is: Na5ReO6.
The XRD pattern shows main peaks at: 16.9°(0.71), 18.2°(0.55), 19.0°(1.0), 21.2°(0.73), 24.9°(0.44), 29.3°(0.25), 32.3°(0.21), 33.7°(0.68), 34.2°(0.17), 37.0°(0.14), 38.9°(0.35), 39.4°(0.68), 56.3°(0.2), 56.9°(0.23), 57.3°(0.1).
Generate atomic structure description with lattice length... | JVASP-10228 | 5.64 5.64 5.60
100 100 119
Na 0.826 0.174 0.500
Na 0.334 0.666 -0.000
Na 0.666 0.334 0.000
Na 0.500 0.500 0.500
Na 0.174 0.826 0.500
Re 0.000 0.000 0.000
O 0.795 0.795 0.207
O 0.350 0.071 0.215
O 0.929 0.650 0.785
O 0.650 0.929 0.785
O 0.071 0.350 0.215
O 0.205 0.205 0.793 |
Below is a description of a material. | The chemical formula is: Sm6GaCo2.
The XRD pattern shows main peaks at: 26.2°(0.22), 28.4°(0.21), 29.0°(0.23), 30.2°(0.31), 32.1°(1.0), 34.4°(0.97), 34.9°(0.49), 35.4°(0.25), 36.0°(0.18), 37.0°(0.08), 38.6°(0.26), 39.7°(0.18), 40.6°(0.2), 53.9°(0.19), 55.7°(0.14), 56.8°(0.12), 57.3°(0.08), 58.4°(0.17), 59.0°(0.1), 60.2... | JVASP-36051 | 8.38 8.38 8.38
109 106 112
Sm 0.738 0.304 0.042
Sm 0.262 0.696 0.958
Sm 0.219 0.039 0.819
Sm 0.781 0.600 0.819
Sm 0.487 0.813 0.674
Sm 0.262 0.304 0.566
Sm 0.862 0.187 0.674
Sm 0.138 0.813 0.326
Sm 0.513 0.187 0.326
Sm 0.219 0.400 0.181
Sm 0.781 0.961 0.181
Sm 0.738 0.696 0.434
Ga 0.500 0.500 -0.000
Ga 0.000 0.500 0.50... |
Below is a description of a material. | The chemical formula is: LiCu.
The XRD pattern shows main peaks at: 26.9°(1.0), 37.1°(0.17), 46.4°(0.42), 47.5°(0.25), 55.4°(0.12), 61.8°(0.2), 68.6°(0.12), 75.9°(0.09), 85.3°(0.06), 87.7°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-120281 | 3.83 3.83 2.42
90 90 119
Li 0.333 0.667 0.000
Cu 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: YGePd2.
The XRD pattern shows main peaks at: 19.8°(0.24), 31.5°(0.4), 32.1°(0.34), 34.2°(0.45), 34.9°(0.85), 36.5°(1.0), 38.5°(0.74), 39.8°(0.85), 41.0°(0.18), 41.8°(0.18), 42.8°(0.73), 43.1°(0.75), 45.3°(0.29), 51.8°(0.23), 61.3°(0.23), 63.6°(0.41), 66.7°(0.19), 70.7°(0.19), 75.9°(0.18), 77.5°... | JVASP-153467 | 5.61 7.44 7.13
90 90 90
Y 0.355 0.030 0.750
Y 0.855 0.470 0.250
Y 0.645 0.970 0.250
Y 0.145 0.530 0.750
Ge 0.645 0.382 0.750
Ge 0.145 0.118 0.250
Ge 0.355 0.618 0.250
Ge 0.855 0.882 0.750
Pd 0.913 0.184 0.949
Pd 0.413 0.316 0.051
Pd 0.087 0.816 0.449
Pd 0.587 0.684 0.551
Pd 0.087 0.816 0.051
Pd 0.587 0.684 0.949
Pd 0.9... |
Below is a description of a material. | The chemical formula is: Pr3Al4Si6.
The XRD pattern shows main peaks at: 4.9°(0.2), 9.8°(0.25), 14.7°(0.18), 24.3°(0.42), 26.3°(0.37), 28.5°(0.85), 31.4°(0.13), 34.8°(1.0), 42.8°(0.6), 49.9°(0.11), 52.2°(0.15), 56.3°(0.26), 69.7°(0.12), 73.2°(0.22), 78.4°(0.1).
Generate atomic structure description with lattice lengths... | JVASP-54927 | 4.23 4.23 18.13
90 90 120
Pr 0.000 0.000 0.612
Pr 0.000 0.000 0.000
Pr 0.000 0.000 0.388
Al 0.333 0.667 0.755
Al 0.667 0.333 0.861
Al 0.333 0.667 0.139
Al 0.667 0.333 0.245
Si 0.333 0.667 0.896
Si 0.667 0.333 0.496
Si 0.333 0.667 0.504
Si 0.333 0.667 0.280
Si 0.667 0.333 0.104
Si 0.667 0.333 0.720 |
Below is a description of a material. | The chemical formula is: TeMoWSeS2.
The XRD pattern shows main peaks at: 2.4°(1.0), 4.7°(0.21), 7.1°(0.07), 11.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28604 | 3.31 3.31 37.50
89 90 120
Te 0.333 0.667 0.333
Te 0.333 0.667 0.230
Mo 0.333 0.667 0.094
Mo 0.333 0.667 0.470
W 0.667 0.333 0.282
W 0.667 0.333 0.657
Se 0.333 0.667 0.702
Se 0.333 0.667 0.613
S 0.667 0.333 0.053
S 0.667 0.333 0.429
S 0.667 0.333 0.135
S 0.667 0.333 0.510 |
Below is a description of a material. | The chemical formula is: TiBe2Rh3.
The XRD pattern shows main peaks at: 30.6°(0.63), 31.4°(0.3), 32.3°(0.06), 37.2°(0.07), 43.8°(0.5), 44.4°(1.0), 54.8°(0.22), 63.6°(0.18), 72.2°(0.12), 72.7°(0.1), 80.8°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190840 | 2.93 2.93 8.54
90 90 90
Ti 0.500 0.500 0.500
Be 0.500 0.500 0.853
Be 0.500 0.500 0.147
Rh -0.000 0.000 0.000
Rh -0.000 -0.000 0.682
Rh 0.000 0.000 0.318 |
Below is a description of a material. | The chemical formula is: AsPbS.
The XRD pattern shows main peaks at: 10.7°(0.76), 21.4°(0.38), 29.3°(1.0), 31.3°(0.29), 32.4°(0.33), 36.6°(0.46), 41.9°(0.36), 43.4°(0.13), 44.3°(0.53), 47.6°(0.22), 54.0°(0.31), 60.8°(0.13), 63.9°(0.14), 65.3°(0.08), 68.9°(0.18), 70.0°(0.07), 70.6°(0.14), 71.9°(0.11), 73.1°(0.13), 78.2°... | JVASP-120384 | 3.05 3.05 8.29
90 90 90
As 0.000 0.000 0.373
Pb 0.000 0.000 -0.005
S 0.000 0.000 0.648 |
Below is a description of a material. | The chemical formula is: BeSnSe.
The XRD pattern shows main peaks at: 20.6°(0.86), 29.5°(0.51), 36.1°(1.0), 41.9°(0.15), 47.3°(0.83), 52.1°(0.15), 56.5°(0.11), 61.3°(0.06), 64.9°(0.27), 72.8°(0.22), 73.2°(0.24), 76.5°(0.1), 84.1°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-135980 | 4.98 4.98 3.03
90 90 119
Be 0.000 0.000 0.000
Sn 0.667 0.333 0.000
Se 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: CaBeW.
The XRD pattern shows main peaks at: 12.4°(1.0), 25.0°(0.3), 35.7°(0.29), 37.9°(0.94), 44.1°(0.44), 53.0°(0.2), 64.1°(0.28), 65.6°(0.12), 69.9°(0.11), 76.9°(0.28), 81.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-71902 | 2.91 2.91 7.12
90 90 120
Ca 0.667 0.333 0.327
Be 0.000 0.000 0.973
W 0.333 0.667 0.700 |
Below is a description of a material. | The chemical formula is: UTiFe.
The XRD pattern shows main peaks at: 21.0°(0.15), 21.6°(0.72), 28.5°(0.07), 31.3°(0.41), 32.9°(0.29), 36.6°(0.84), 38.3°(1.0), 39.4°(0.57), 44.1°(0.25), 46.3°(0.42), 52.6°(0.08), 58.0°(0.16), 59.2°(0.23), 61.3°(0.2), 62.4°(0.24), 65.2°(0.11), 66.4°(0.14), 69.1°(0.09), 78.3°(0.08).
Genera... | JVASP-104675 | 5.04 5.04 5.04
114 110 103
U 0.341 0.091 0.250
U 0.659 0.909 0.750
Ti 0.500 0.500 -0.000
Ti 0.000 0.500 0.500
Fe 0.000 0.500 -0.000
Fe 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: ZrSn.
The XRD pattern shows main peaks at: 31.4°(0.24), 36.5°(1.0), 49.0°(0.13), 55.9°(0.18), 65.8°(0.16), 68.7°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-123441 | 3.29 3.29 4.91
90 90 120
Zr 0.333 0.667 0.750
Sn 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: Mn3O5F.
The XRD pattern shows main peaks at: 27.6°(0.94), 28.6°(0.9), 36.6°(1.0), 40.1°(0.18), 41.5°(0.15), 42.2°(0.14), 44.4°(0.08), 54.8°(0.56), 55.9°(0.5), 56.9°(0.17), 59.1°(0.16), 63.4°(0.17), 64.9°(0.09), 66.4°(0.09), 70.5°(0.44), 71.0°(0.11).
Generate atomic structure description with la... | JVASP-119753 | 5.37 5.37 7.11
71 71 71
Mn 0.326 0.326 0.155
Mn 0.673 0.673 0.333
Mn 0.345 0.345 0.681
Mn 0.669 0.669 0.837
Mn 0.996 0.996 0.492
Mn 0.994 0.994 0.010
O 0.303 0.693 -0.001
O 0.693 0.303 -0.001
O 0.361 0.971 0.333
O 0.032 0.638 0.666
O 0.570 0.570 0.628
O 0.768 0.768 0.039
O 0.897 0.897 0.297
O 0.638 0.032 0.666
O 0.971 ... |
Below is a description of a material. | The chemical formula is: Ca3In2As4.
The XRD pattern shows main peaks at: 10.9°(0.14), 14.5°(0.1), 17.3°(0.2), 21.1°(0.38), 22.0°(0.13), 24.4°(0.24), 26.3°(0.22), 27.0°(0.44), 30.8°(0.12), 31.8°(0.25), 34.5°(1.0), 35.8°(0.4), 38.0°(0.36), 41.4°(0.42), 44.3°(0.22), 49.3°(0.15), 50.1°(0.15), 53.1°(0.12), 71.0°(0.1), 77.5°... | JVASP-85756 | 4.37 6.61 16.17
90 90 90
Ca 0.000 0.281 0.805
Ca 0.500 0.781 0.695
Ca 0.000 0.719 0.195
Ca 0.500 0.219 0.305
Ca 0.000 0.000 0.000
Ca 0.500 0.500 0.500
In 0.500 0.642 0.911
In 0.000 0.142 0.589
In 0.000 0.858 0.411
In 0.500 0.358 0.089
As 0.000 0.739 0.572
As 0.500 0.239 0.928
As 0.500 0.761 0.072
As 0.000 0.224 0.175
A... |
Below is a description of a material. | The chemical formula is: ScHPd2.
The XRD pattern shows main peaks at: 25.2°(0.08), 29.2°(0.57), 41.7°(1.0), 51.7°(0.16), 60.5°(0.17), 68.5°(0.19), 76.2°(0.32).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179446 | 4.33 4.33 4.33
60 60 60
Sc 0.500 0.500 0.500
H -0.000 0.000 0.000
Pd 0.250 0.250 0.250
Pd 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: K.
The XRD pattern shows main peaks at: 23.5°(1.0), 27.2°(0.38), 38.8°(0.28), 46.0°(0.28), 48.1°(0.12), 61.6°(0.1), 63.5°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-25257 | 8.05 8.05 9.25
90 90 109
K 0.250 0.750 0.000
K 0.250 0.750 0.500
K 0.750 0.750 0.250
K 0.750 0.250 0.500
K 0.250 0.250 0.250
K 0.750 0.750 0.750
K 0.750 0.250 0.000
K 0.250 0.250 0.750 |
Below is a description of a material. | The chemical formula is: SiSbO2.
The XRD pattern shows main peaks at: 14.6°(0.46), 29.5°(0.6), 33.1°(1.0), 42.2°(0.75), 44.9°(0.23), 52.4°(0.22), 54.7°(0.2), 61.2°(0.15), 63.3°(0.17), 69.4°(0.21), 71.4°(0.21), 77.2°(0.17), 79.1°(0.07), 86.6°(0.18).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-113715 | 3.03 3.03 6.05
90 90 90
Si 0.500 0.500 0.560
Sb 0.000 0.000 0.119
O 0.000 0.000 0.507
O 0.500 0.500 0.824 |
Below is a description of a material. | The chemical formula is: TiNbO.
The XRD pattern shows main peaks at: 16.7°(0.06), 32.2°(0.21), 33.7°(0.33), 36.4°(1.0), 47.3°(0.15), 57.4°(0.19), 62.1°(0.22), 68.2°(0.23), 69.9°(0.15), 89.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-186732 | 3.21 3.21 5.31
90 90 120
Ti 0.667 0.333 0.500
Nb -0.000 0.000 0.000
O 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: BaSi3Rh.
The XRD pattern shows main peaks at: 17.4°(0.15), 22.0°(0.31), 28.6°(0.57), 33.2°(1.0), 33.7°(0.57), 40.9°(0.51), 44.8°(0.06), 49.1°(0.2), 53.7°(0.54), 59.3°(0.17), 62.1°(0.19), 65.8°(0.18), 67.1°(0.1), 69.9°(0.14), 84.1°(0.15), 88.5°(0.08).
Generate atomic structure description with l... | JVASP-189535 | 4.41 4.41 5.98
111 111 90
Si 0.758 0.258 0.517
Si 0.258 0.758 0.517
Si 0.403 0.403 0.806
Rh 0.655 0.655 0.309
Ba 0.005 0.005 0.010 |
Below is a description of a material. | The chemical formula is: TaBe2Cl.
The XRD pattern shows main peaks at: 11.4°(1.0), 23.0°(0.12), 31.1°(0.13), 33.2°(0.29), 34.8°(0.06), 39.0°(0.29), 44.6°(0.11), 46.2°(0.13), 47.4°(0.16), 50.7°(0.06), 57.7°(0.06), 66.8°(0.06), 74.8°(0.06), 78.4°(0.07), 84.1°(0.07).
Generate atomic structure description with lattice leng... | JVASP-74847 | 2.88 2.88 7.73
90 90 90
Ta 0.500 0.500 0.790
Be 0.000 0.000 0.015
Be 0.500 0.500 0.126
Cl 0.000 0.000 0.570 |
Below is a description of a material. | The chemical formula is: Sn7Ir.
The XRD pattern shows main peaks at: 13.7°(0.08), 23.8°(1.0), 39.4°(0.75), 46.5°(0.47), 56.9°(0.13), 62.5°(0.19), 71.4°(0.25), 76.5°(0.13), 84.7°(0.08), 89.6°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-122576 | 6.47 6.47 6.47
90 90 90
Sn 0.230 0.230 0.730
Sn 0.000 0.500 0.000
Sn 0.230 0.770 0.270
Sn 0.500 0.000 0.000
Sn 0.770 0.230 0.270
Sn 0.500 0.500 0.500
Sn 0.770 0.770 0.730
Ir 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: ScP2.
The XRD pattern shows main peaks at: 17.6°(0.36), 24.6°(0.31), 28.0°(1.0), 30.4°(0.71), 33.3°(0.9), 43.8°(0.62), 45.5°(0.63), 46.0°(0.76), 49.1°(0.1), 50.4°(0.16), 51.6°(0.24), 54.7°(0.13), 61.1°(0.16), 62.6°(0.11), 69.9°(0.26), 73.0°(0.1), 73.8°(0.19), 75.0°(0.09), 78.5°(0.09), 81.3°(0.2... | JVASP-185211 | 3.54 4.03 5.03
90 90 116
Sc 0.315 0.629 0.500
P 0.009 0.019 0.790
P 0.009 0.019 0.210 |
Below is a description of a material. | The chemical formula is: NbTc2Sb.
The XRD pattern shows main peaks at: 39.7°(1.0), 57.4°(0.16), 72.0°(0.34), 85.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187791 | 4.54 4.54 4.54
60 59 59
Sb 0.250 0.250 0.250
Nb 0.750 0.750 0.750
Tc 1.000 0.000 0.000
Tc 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BaAlF.
The XRD pattern shows main peaks at: 11.6°(0.71), 23.2°(0.32), 24.3°(1.0), 27.0°(0.45), 33.9°(0.52), 34.7°(0.38), 35.2°(0.12), 36.7°(0.19), 42.2°(0.26), 43.2°(0.27), 49.8°(0.13), 50.2°(0.18), 54.1°(0.11), 55.7°(0.13), 56.2°(0.19), 57.6°(0.11), 61.6°(0.17), 62.5°(0.08), 68.1°(0.13), 76.6°... | JVASP-113616 | 3.66 3.66 7.65
90 90 90
Ba 0.000 0.000 0.678
Al 0.000 0.000 0.245
F 0.000 0.000 0.013 |
Below is a description of a material. | The chemical formula is: TiNCl.
The XRD pattern shows main peaks at: 16.3°(1.0), 24.5°(0.07), 32.3°(0.12), 32.9°(0.11), 33.4°(0.33), 36.4°(0.9), 41.0°(0.65), 46.8°(0.17), 53.5°(0.24), 57.7°(0.32), 60.3°(0.13), 70.1°(0.09), 73.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-115883 | 3.20 3.20 10.89
90 90 120
Ti 0.000 0.000 0.807
Ti 0.000 0.000 0.193
N 0.667 0.333 0.864
N 0.333 0.667 0.136
Cl 0.333 0.667 0.644
Cl 0.667 0.333 0.356 |
Below is a description of a material. | The chemical formula is: NbSb.
The XRD pattern shows main peaks at: 30.9°(0.81), 37.1°(1.0), 45.9°(0.27), 47.5°(0.17), 50.6°(0.43), 60.5°(0.12), 64.4°(0.2), 68.2°(0.08), 70.7°(0.07), 71.9°(0.29), 86.2°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105935 | 3.61 3.61 7.66
90 90 120
Nb 0.000 0.000 0.000
Nb 0.000 0.000 0.500
Sb 0.333 0.667 0.250
Sb 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: CdMo.
The XRD pattern shows main peaks at: 35.9°(0.33), 40.5°(1.0), 51.8°(0.15), 65.0°(0.15), 67.6°(0.2), 76.5°(0.2), 79.4°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-127760 | 2.87 2.87 5.01
90 90 120
Cd 0.333 0.667 0.250
Mo 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: Hf2B.
The XRD pattern shows main peaks at: 32.4°(1.0), 34.2°(0.29), 38.1°(0.74), 53.7°(0.26), 56.2°(0.22), 64.1°(0.14), 65.2°(0.26), 67.4°(0.13), 67.8°(0.13), 81.5°(0.08), 88.4°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179453 | 3.41 3.41 5.60
72 107 119
Hf 0.837 0.251 0.357
Hf 0.339 0.749 0.863
B 0.088 0.000 0.110 |
Below is a description of a material. | The chemical formula is: CeTm3S6.
The XRD pattern shows main peaks at: 16.4°(0.3), 23.8°(0.8), 24.3°(1.0), 24.7°(0.27), 26.5°(0.66), 27.8°(0.57), 28.5°(0.21), 30.1°(0.23), 31.3°(0.79), 32.5°(0.19), 34.1°(0.26), 34.5°(0.46), 37.2°(0.26), 41.7°(0.24), 42.6°(0.73), 44.3°(0.41), 46.2°(0.51), 46.7°(0.35), 47.3°(0.27), 52.9°... | JVASP-146802 | 3.93 10.97 11.23
71 90 90
Ce 0.750 0.550 0.805
Ce 0.250 0.450 0.195
Tm 0.750 0.179 1.000
Tm 0.250 0.821 0.000
Tm 0.750 0.942 0.666
Tm 0.250 0.058 0.334
Tm 0.750 0.661 0.413
Tm 0.250 0.339 0.587
S 0.250 0.767 0.771
S 0.750 0.233 0.229
S 0.250 0.583 0.593
S 0.750 0.417 0.407
S 0.250 0.107 0.557
S 0.250 0.020 0.113
S 0.25... |
Below is a description of a material. | The chemical formula is: TiBeGa.
The XRD pattern shows main peaks at: 13.7°(0.58), 27.5°(0.27), 37.5°(0.21), 40.1°(1.0), 41.8°(0.23), 47.1°(0.58), 57.4°(0.15), 67.6°(0.17), 70.1°(0.2), 74.5°(0.08), 81.6°(0.12), 82.7°(0.17), 85.1°(0.07), 86.5°(0.08).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-74414 | 2.77 2.77 6.48
90 90 119
Ti 0.667 0.333 0.322
Be 0.000 0.000 0.992
Ga 0.333 0.667 0.686 |
Below is a description of a material. | The chemical formula is: Be.
The XRD pattern shows main peaks at: 46.3°(0.25), 51.2°(0.23), 53.3°(1.0), 71.5°(0.15), 85.8°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-25056 | 3.57 3.92 2.26
90 90 90
Be 0.750 0.333 0.250
Be 0.250 0.667 0.250
Be 0.250 0.167 0.750
Be 0.750 0.833 0.750 |
Below is a description of a material. | The chemical formula is: PbClF.
The XRD pattern shows main peaks at: 10.5°(0.57), 15.2°(1.0), 18.5°(0.67), 21.6°(0.47), 24.1°(0.35), 26.1°(0.2), 30.3°(0.14), 30.7°(0.18), 32.6°(0.16), 34.5°(0.28), 35.4°(0.22), 36.1°(0.27), 38.8°(0.16), 40.7°(0.13), 44.8°(0.12), 45.7°(0.1), 47.6°(0.19), 50.8°(0.11), 56.1°(0.11), 60.1°(0... | JVASP-136332 | 5.82 5.82 8.45
90 90 90
Pb 0.000 0.000 -0.004
Cl 0.000 0.000 0.304
F 0.000 0.000 0.741 |
Below is a description of a material. | The chemical formula is: ZrZnO3.
The XRD pattern shows main peaks at: 21.6°(0.1), 30.7°(1.0), 44.0°(0.39), 54.6°(0.37), 64.0°(0.23), 72.7°(0.17), 81.0°(0.07), 89.0°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36621 | 4.11 4.11 4.11
90 90 90
Zr 0.500 0.500 0.500
Zn 0.000 0.000 0.000
O 0.500 0.500 0.000
O 0.500 0.000 0.500
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: K2TeOF4.
The XRD pattern shows main peaks at: 15.5°(0.27), 18.8°(0.5), 20.5°(0.33), 24.4°(0.16), 26.9°(0.2), 27.9°(1.0), 31.2°(0.08), 34.2°(0.12), 36.5°(0.11), 39.4°(0.56), 40.4°(0.12), 42.7°(0.11), 45.8°(0.08), 48.1°(0.28), 49.8°(0.19), 52.3°(0.1), 55.4°(0.08), 57.7°(0.14), 58.4°(0.08), 64.6°(... | JVASP-10726 | 6.32 6.63 7.41
90 115 90
K 0.556 0.750 0.111
K 0.444 0.250 0.889
K 0.245 0.750 0.490
K 0.755 0.250 0.510
Te 0.894 0.750 0.787
Te 0.106 0.250 0.213
O 0.241 0.250 0.483
O 0.759 0.750 0.517
F 0.352 0.469 0.220
F 0.131 0.531 0.780
F 0.352 0.031 0.220
F 0.131 0.969 0.780
F 0.648 0.969 0.780
F 0.869 0.031 0.220
F 0.869 0.469... |
Below is a description of a material. | The chemical formula is: DyInPd2.
The XRD pattern shows main peaks at: 37.5°(1.0), 54.1°(0.17), 67.7°(0.35), 80.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18693 | 4.79 4.79 4.79
60 60 59
Dy 0.500 0.500 0.500
In 0.000 0.000 0.000
Pd 0.750 0.750 0.750
Pd 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: TeF4.
The XRD pattern shows main peaks at: 19.2°(0.22), 22.3°(1.0), 23.7°(0.86), 24.2°(0.23), 25.1°(0.69), 29.5°(0.19), 35.2°(0.1), 36.1°(0.16), 38.3°(0.13), 39.1°(0.27), 44.3°(0.21), 44.7°(0.19), 46.5°(0.2), 47.1°(0.24), 48.2°(0.14), 48.6°(0.16), 49.0°(0.14), 55.0°(0.13), 61.9°(0.08), 68.1°(0.... | JVASP-22626 | 5.30 6.06 9.53
90 90 90
Te 0.154 0.996 0.619
Te 0.346 0.004 0.119
Te 0.654 0.504 0.381
Te 0.846 0.496 0.881
F 0.790 0.781 0.448
F 0.589 0.202 0.250
F 0.290 0.719 0.552
F 0.946 0.359 0.463
F 0.867 0.548 0.224
F 0.089 0.298 0.750
F 0.446 0.141 0.537
F 0.367 0.952 0.776
F 0.911 0.798 0.750
F 0.133 0.048 0.276
F 0.411 0.70... |
Below is a description of a material. | The chemical formula is: DyMo6S8.
The XRD pattern shows main peaks at: 13.7°(0.75), 19.2°(0.84), 19.5°(0.72), 23.4°(0.28), 23.9°(0.39), 30.7°(0.25), 31.0°(0.86), 34.0°(0.72), 39.0°(0.11), 41.2°(0.61), 42.1°(0.97), 44.0°(0.75), 44.4°(0.4), 46.5°(1.0), 47.9°(0.15), 51.1°(0.21), 60.6°(0.31), 63.8°(0.23), 71.8°(0.22), 79.7... | JVASP-152816 | 6.48 6.48 6.48
89 89 89
Dy 0.000 0.000 0.000
Mo 0.439 0.776 0.579
Mo 0.776 0.579 0.439
Mo 0.579 0.439 0.776
Mo 0.561 0.224 0.421
Mo 0.224 0.421 0.561
Mo 0.421 0.561 0.224
S 0.762 0.762 0.762
S 0.238 0.238 0.238
S 0.873 0.245 0.632
S 0.245 0.632 0.873
S 0.632 0.873 0.245
S 0.127 0.755 0.368
S 0.755 0.368 0.127
S 0.368 0... |
Below is a description of a material. | The chemical formula is: BaCa3.
The XRD pattern shows main peaks at: 12.8°(0.11), 18.7°(0.34), 22.2°(0.16), 25.7°(0.24), 27.3°(0.28), 29.2°(1.0), 35.5°(0.1), 37.0°(0.12), 37.8°(0.15), 45.3°(0.19), 49.4°(0.22), 53.7°(0.23), 54.8°(0.16), 69.3°(0.08), 75.1°(0.08).
Generate atomic structure description with lattice lengths... | JVASP-177370 | 8.00 8.00 6.53
90 90 120
Ba 0.333 0.667 0.750
Ba 0.667 0.333 0.250
Ca 0.164 0.328 0.250
Ca 0.672 0.836 0.250
Ca 0.164 0.836 0.250
Ca 0.836 0.672 0.750
Ca 0.328 0.164 0.750
Ca 0.836 0.164 0.750 |
Below is a description of a material. | The chemical formula is: DyMn2SiC.
The XRD pattern shows main peaks at: 16.8°(0.1), 21.1°(0.05), 25.5°(0.24), 28.6°(0.09), 30.8°(0.26), 35.2°(0.4), 36.4°(1.0), 37.6°(0.33), 42.6°(0.15), 43.1°(0.08), 49.2°(0.18), 51.6°(0.06), 52.6°(0.06), 53.4°(0.13), 59.2°(0.13), 62.8°(0.12), 64.8°(0.14), 67.0°(0.07), 68.6°(0.12), 83.6... | JVASP-107712 | 5.59 5.59 6.96
90 90 141
Dy 0.544 0.456 0.250
Dy 0.456 0.544 0.750
Mn 0.832 0.168 0.062
Mn 0.168 0.832 0.938
Mn 0.168 0.832 0.562
Mn 0.832 0.168 0.438
Si 0.265 0.735 0.250
Si 0.735 0.265 0.750
C 0.000 0.000 0.000
C 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: RhS2.
The XRD pattern shows main peaks at: 26.8°(0.74), 31.0°(1.0), 34.8°(0.18), 38.2°(0.17), 44.4°(0.62), 52.6°(1.0), 55.1°(0.2), 57.6°(0.07), 60.0°(0.08), 71.2°(0.22), 73.4°(0.2), 81.7°(0.17), 87.9°(0.36).
Generate atomic structure description with lattice lengths, angles, coordinates and ato... | JVASP-151946 | 5.77 5.77 5.77
90 90 90
Rh 0.000 0.000 0.000
Rh 0.500 0.000 0.500
Rh 0.000 0.500 0.500
Rh 0.500 0.500 0.000
S 0.388 0.388 0.388
S 0.112 0.612 0.888
S 0.612 0.888 0.112
S 0.888 0.112 0.612
S 0.612 0.612 0.612
S 0.888 0.388 0.112
S 0.388 0.112 0.888
S 0.112 0.888 0.388 |
Below is a description of a material. | The chemical formula is: YIr3.
The XRD pattern shows main peaks at: 10.1°(0.06), 19.6°(0.57), 20.2°(0.11), 33.7°(0.13), 39.6°(1.0), 41.1°(0.33), 41.6°(0.13), 42.5°(0.21), 42.9°(0.56), 46.2°(0.31), 64.3°(0.24), 71.0°(0.26), 73.6°(0.07), 85.4°(0.18).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-168140 | 5.31 5.31 9.31
73 73 60
Y 0.139 0.139 0.583
Y 0.861 0.861 0.417
Y 0.000 -0.000 0.000
Ir 0.082 0.582 0.753
Ir 0.582 0.582 0.753
Ir 0.582 0.082 0.753
Ir 0.918 0.418 0.247
Ir 0.418 0.418 0.247
Ir 0.418 0.918 0.247
Ir 0.333 0.333 0.001
Ir 0.667 0.667 0.999
Ir 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: SrMgPb.
The XRD pattern shows main peaks at: 21.6°(0.16), 22.5°(0.71), 23.3°(0.82), 29.0°(0.27), 29.4°(0.13), 30.0°(1.0), 34.2°(0.11), 35.0°(0.44), 36.6°(0.45), 38.4°(0.25), 38.9°(0.24), 41.5°(0.2), 43.4°(0.26), 45.9°(0.12), 54.1°(0.18), 55.3°(0.18), 58.5°(0.13), 60.1°(0.17), 61.8°(0.12), 64.7°... | JVASP-151150 | 4.91 8.23 9.02
90 90 90
Sr 0.250 0.513 0.312
Sr 0.750 0.987 0.812
Sr 0.750 0.487 0.688
Sr 0.250 0.013 0.188
Mg 0.250 0.647 0.934
Mg 0.750 0.853 0.434
Mg 0.750 0.353 0.066
Mg 0.250 0.147 0.566
Pb 0.250 0.274 0.891
Pb 0.750 0.226 0.391
Pb 0.750 0.726 0.109
Pb 0.250 0.774 0.609 |
Below is a description of a material. | The chemical formula is: Pr2AlFe16.
The XRD pattern shows main peaks at: 25.5°(0.1), 30.2°(0.31), 31.3°(0.08), 37.0°(0.28), 38.0°(0.22), 43.1°(1.0), 43.7°(0.29), 48.5°(0.2), 62.9°(0.17), 78.7°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-141420 | 6.39 6.39 6.39
82 82 82
Pr 0.656 0.656 0.656
Pr 0.346 0.346 0.346
Al 0.096 0.096 0.096
Fe 0.157 0.662 0.662
Fe 0.662 0.662 0.157
Fe 0.339 0.843 0.339
Fe 0.843 0.339 0.339
Fe 0.339 0.339 0.843
Fe 0.000 0.500 0.000
Fe 0.500 0.000 0.000
Fe 0.000 0.000 0.500
Fe 0.286 0.714 0.000
Fe 0.714 0.000 0.286
Fe 0.000 0.286 0.714
Fe... |
Below is a description of a material. | The chemical formula is: ScFe2.
The XRD pattern shows main peaks at: 21.4°(0.13), 22.2°(0.1), 24.2°(0.08), 37.6°(0.18), 40.2°(0.58), 44.1°(0.86), 45.2°(1.0), 49.5°(0.25), 50.6°(0.12), 56.2°(0.08), 69.6°(0.17), 72.4°(0.17), 74.9°(0.22), 77.4°(0.09), 80.3°(0.19).
Generate atomic structure description with lattice lengths... | JVASP-152113 | 4.78 4.78 8.01
90 90 120
Sc 0.333 0.667 0.066
Sc 0.667 0.333 0.566
Sc 0.667 0.333 0.934
Sc 0.333 0.667 0.434
Fe 0.000 0.000 0.000
Fe 0.000 0.000 0.500
Fe 0.829 0.658 0.250
Fe 0.342 0.171 0.250
Fe 0.829 0.171 0.250
Fe 0.171 0.342 0.750
Fe 0.658 0.829 0.750
Fe 0.171 0.829 0.750 |
Below is a description of a material. | The chemical formula is: Be2HgCl.
The XRD pattern shows main peaks at: 11.6°(1.0), 23.2°(0.21), 29.1°(0.21), 31.4°(0.66), 35.2°(0.14), 37.5°(0.41), 41.6°(0.19), 43.3°(0.2), 46.2°(0.15), 48.2°(0.13), 55.5°(0.14), 56.7°(0.11), 61.6°(0.07), 64.9°(0.07), 68.4°(0.08), 69.5°(0.14), 71.7°(0.07), 73.2°(0.12), 79.2°(0.07), 87.4... | JVASP-70917 | 3.07 3.07 7.66
90 90 90
Be 0.000 0.000 0.205
Be 0.500 0.500 0.076
Hg 0.500 0.500 0.765
Cl 0.000 0.000 0.455 |
Below is a description of a material. | The chemical formula is: KFeF3.
The XRD pattern shows main peaks at: 21.6°(0.28), 30.7°(1.0), 37.9°(0.08), 44.0°(0.67), 49.5°(0.11), 54.6°(0.36), 64.0°(0.35), 72.6°(0.14), 80.9°(0.11), 89.0°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-92436 | 4.12 4.12 4.12
90 90 90
K 0.000 0.000 0.000
Fe 0.500 0.500 0.500
F 0.000 0.500 0.500
F 0.500 0.000 0.500
F 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: SrAg4Sb2.
The XRD pattern shows main peaks at: 10.6°(0.29), 21.2°(0.08), 33.1°(0.82), 35.9°(0.1), 37.7°(1.0), 39.3°(0.08), 42.1°(0.27), 43.7°(0.07), 51.0°(0.24), 57.8°(0.1), 58.7°(0.08), 65.2°(0.22), 68.1°(0.17), 71.1°(0.11), 80.6°(0.1).
Generate atomic structure description with lattice length... | JVASP-94870 | 4.77 4.77 8.82
74 74 60
Sr 0.000 0.000 0.000
Ag 0.143 0.143 0.570
Ag 0.857 0.857 0.430
Ag 0.435 0.435 0.695
Ag 0.565 0.565 0.305
Sb 0.257 0.257 0.230
Sb 0.743 0.743 0.770 |
Below is a description of a material. | The chemical formula is: H2SO4.
The XRD pattern shows main peaks at: 22.6°(1.0), 23.1°(0.13), 23.6°(0.5), 25.6°(0.19), 27.3°(0.34), 28.6°(0.82), 37.1°(0.12), 38.5°(0.16), 45.5°(0.07), 46.3°(0.13), 47.2°(0.17), 49.9°(0.06), 50.5°(0.07), 59.2°(0.07), 62.9°(0.05), 64.6°(0.05), 74.9°(0.05).
Generate atomic structure descri... | JVASP-52776 | 4.69 4.69 8.56
70 109 121
H 0.521 0.784 0.867
H 0.784 0.521 0.633
H 0.479 0.216 0.133
H 0.216 0.479 0.367
S 0.932 0.932 0.750
S 0.068 0.068 0.250
O 0.721 0.736 0.891
O 0.736 0.721 0.609
O 0.279 0.264 0.109
O 0.264 0.279 0.391
O 0.255 0.932 0.824
O 0.932 0.255 0.676
O 0.745 0.068 0.176
O 0.068 0.745 0.324 |
Below is a description of a material. | The chemical formula is: TlCuF3.
The XRD pattern shows main peaks at: 21.6°(0.23), 30.7°(1.0), 37.9°(0.22), 44.0°(0.33), 49.5°(0.11), 54.6°(0.4), 64.0°(0.21), 68.4°(0.05), 72.7°(0.17), 76.8°(0.08), 80.9°(0.06), 89.0°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-165311 | 4.11 4.12 4.12
90 90 90
Tl 0.500 0.500 0.500
Cu 0.000 -0.000 0.000
F 0.500 -0.000 -0.000
F 0.000 -0.000 0.500
F 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: B2CN.
The XRD pattern shows main peaks at: 22.4°(0.05), 42.4°(1.0), 71.0°(0.27), 75.1°(0.11), 82.3°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36196 | 2.53 2.53 3.96
90 90 90
B 0.500 0.000 0.730
B 0.000 0.500 0.270
C 0.500 0.500 0.000
N 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: CrGeRh.
The XRD pattern shows main peaks at: 26.6°(0.43), 30.8°(0.19), 44.1°(1.0), 52.3°(0.2), 64.2°(0.17), 81.2°(0.33).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40837 | 4.10 4.10 4.10
60 60 60
Cr 0.500 0.500 0.500
Ge 0.250 0.250 0.250
Rh 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TbMnO3.
The XRD pattern shows main peaks at: 23.0°(0.19), 23.4°(0.13), 25.9°(0.27), 31.7°(0.18), 33.1°(1.0), 33.9°(0.42), 39.8°(0.05), 41.6°(0.11), 42.7°(0.09), 47.1°(0.17), 48.0°(0.14), 48.7°(0.16), 53.0°(0.2), 58.6°(0.07), 60.1°(0.26), 64.1°(0.1), 69.5°(0.08), 74.9°(0.05), 77.7°(0.05), 83.9°(... | JVASP-117407 | 5.29 5.65 7.59
90 90 90
Tb 0.518 0.572 0.250
Tb 0.982 0.072 0.250
Tb 0.482 0.428 0.750
Tb 0.018 0.928 0.750
Mn 0.000 0.500 0.000
Mn 0.500 0.000 0.500
Mn 0.000 0.500 0.500
Mn 0.500 0.000 0.000
O 0.303 0.694 0.553
O 0.197 0.194 0.947
O 0.303 0.694 0.947
O 0.197 0.194 0.553
O 0.697 0.306 0.447
O 0.105 0.468 0.250
O 0.895 ... |
Below is a description of a material. | The chemical formula is: NaPa3.
The XRD pattern shows main peaks at: 19.2°(0.22), 27.2°(0.2), 33.5°(1.0), 38.9°(0.5), 43.7°(0.12), 48.1°(0.09), 56.2°(0.34), 59.9°(0.06), 67.0°(0.42), 70.4°(0.12), 83.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-125703 | 4.63 4.63 4.63
90 90 90
Na 0.000 0.000 0.500
Pa 0.000 0.500 0.000
Pa 0.500 0.000 0.000
Pa 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: LiCdSb.
The XRD pattern shows main peaks at: 27.6°(1.0), 39.5°(0.85), 48.9°(0.27), 57.1°(0.13), 64.6°(0.32), 71.6°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78884 | 4.57 4.57 4.57
60 60 60
Li 0.250 0.250 0.250
Cd 0.500 0.500 0.500
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: V3Sb2.
The XRD pattern shows main peaks at: 25.5°(0.61), 28.7°(0.61), 32.3°(0.75), 35.0°(0.27), 37.8°(0.32), 39.7°(0.65), 41.6°(1.0), 43.8°(0.99), 52.1°(0.43), 57.7°(0.16), 67.7°(0.36), 71.8°(0.16), 81.4°(0.38), 84.2°(0.13).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-34925 | 7.52 7.52 7.52
43 43 43
V 0.600 0.132 0.600
V 0.600 0.600 0.132
V 0.132 0.600 0.600
V 0.868 0.400 0.400
V 0.400 0.868 0.400
V 0.400 0.400 0.868
Sb 0.110 0.110 0.110
Sb 0.890 0.890 0.890
Sb 0.331 0.331 0.331
Sb 0.669 0.669 0.669 |
Below is a description of a material. | The chemical formula is: RuC3Br2O3.
The XRD pattern shows main peaks at: 9.9°(0.41), 14.9°(1.0), 17.6°(0.33), 19.9°(0.14), 22.7°(0.27), 24.1°(0.08), 27.0°(0.23), 28.2°(0.17), 30.0°(0.16), 31.5°(0.84), 33.5°(0.1), 34.0°(0.41), 38.9°(0.23), 40.5°(0.12), 46.8°(0.18), 47.3°(0.27), 49.3°(0.13), 51.3°(0.09), 52.3°(0.14), 61.... | JVASP-33121 | 6.44 6.44 9.33
75 75 70
Ru 0.064 0.064 0.786
Ru 0.936 0.936 0.214
C 0.091 0.717 0.359
C 0.717 0.091 0.359
C 0.909 0.283 0.641
C 0.755 0.755 0.208
C 0.283 0.909 0.641
C 0.245 0.245 0.792
Br 0.760 0.240 -0.000
Br 0.177 0.177 0.226
Br 0.823 0.823 0.774
Br 0.240 0.760 0.000
O 0.584 0.193 0.443
O 0.645 0.645 0.214
O 0.355 0... |
Below is a description of a material. | The chemical formula is: NbRhO3.
The XRD pattern shows main peaks at: 31.7°(1.0), 45.4°(0.35), 56.4°(0.42), 66.1°(0.21), 75.2°(0.17), 83.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-180213 | 4.00 4.00 4.00
90 90 90
Nb 0.500 0.500 0.500
Rh 0.000 0.000 0.000
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: MgNiO2.
The XRD pattern shows main peaks at: 14.2°(1.0), 17.3°(0.16), 21.8°(0.32), 22.6°(0.32), 34.7°(0.34), 35.6°(0.41), 36.6°(0.35), 37.2°(0.21), 38.0°(0.16), 41.5°(0.19), 43.3°(0.14), 44.0°(0.1), 48.3°(0.21), 49.9°(0.17), 50.5°(0.11), 54.9°(0.21), 56.9°(0.11), 62.3°(0.14), 63.3°(0.15), 64.8°... | JVASP-11043 | 2.88 8.03 8.42
77 80 79
Mg 0.364 0.217 0.053
Mg 0.636 0.783 0.947
Mg 0.071 0.167 0.693
Mg 0.929 0.833 0.307
Ni 0.642 0.518 0.199
Ni 0.251 0.130 0.368
Ni 0.749 0.870 0.632
Ni 0.358 0.482 0.801
O 0.798 0.634 0.770
O 0.342 0.854 0.460
O 0.658 0.146 0.540
O 0.202 0.366 0.230
O 0.088 0.693 0.133
O 0.869 0.074 0.185
O 0.912 ... |
Below is a description of a material. | The chemical formula is: Ba4MgBi3O12.
The XRD pattern shows main peaks at: 14.6°(0.13), 29.4°(1.0), 42.1°(0.26), 52.1°(0.4), 61.0°(0.18), 69.1°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-140203 | 7.44 7.44 7.44
109 109 109
Ba -0.000 0.500 -0.000
Ba 0.500 0.000 -0.000
Ba 0.500 0.500 0.500
Ba 0.000 0.000 0.500
Mg 0.000 0.000 0.000
Bi 0.500 0.000 0.500
Bi 0.500 0.500 -0.000
Bi -0.000 0.500 0.500
O 0.250 0.750 0.500
O 0.251 0.251 0.000
O 0.000 0.251 0.251
O -0.000 0.749 0.749
O 0.750 0.500 0.250
O 0.250 0.500 0.750... |
Below is a description of a material. | The chemical formula is: FeO2.
The XRD pattern shows main peaks at: 26.1°(1.0), 39.2°(0.1), 40.1°(0.13), 41.0°(0.18), 49.2°(0.26), 56.6°(0.2), 58.0°(0.15), 66.0°(0.14), 72.2°(0.07), 74.1°(0.06), 86.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18429 | 5.12 5.12 5.12
137 137 61
Fe 0.000 0.000 0.000
Fe 0.750 0.250 0.500
O 0.961 0.461 0.500
O 0.789 0.789 -0.000
O 0.211 0.211 0.000
O 0.539 0.039 0.500 |
Below is a description of a material. | The chemical formula is: Sr2S.
The XRD pattern shows main peaks at: 18.7°(0.22), 21.9°(0.82), 29.0°(0.16), 32.7°(0.89), 39.7°(1.0), 44.7°(0.12), 56.5°(0.35), 58.4°(0.16), 63.1°(0.25), 68.5°(0.09), 72.9°(0.16), 76.4°(0.15), 79.0°(0.13), 85.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-185521 | 5.48 5.48 4.05
90 90 120
Sr 0.333 0.667 0.000
Sr 0.667 0.333 -0.000
S 0.000 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: NaTl3.
The XRD pattern shows main peaks at: 17.6°(0.08), 20.5°(0.23), 26.3°(0.07), 31.8°(1.0), 32.6°(0.07), 35.7°(0.18), 37.5°(0.32), 52.7°(0.24), 54.1°(0.12), 61.7°(0.15), 64.2°(0.26), 66.5°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110832 | 6.07 6.07 6.07
133 133 67
Na 0.000 0.000 0.000
Tl 0.750 0.250 0.500
Tl 0.250 0.750 0.500
Tl 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: BaGeTe2.
The XRD pattern shows main peaks at: 12.8°(0.09), 22.9°(0.08), 25.8°(0.45), 26.8°(1.0), 32.2°(0.08), 37.5°(0.63), 38.2°(0.37), 43.8°(0.07), 46.7°(0.36), 55.2°(0.13), 56.8°(0.06), 59.5°(0.06), 60.4°(0.09), 61.9°(0.15), 62.4°(0.18), 67.3°(0.06), 68.7°(0.21), 70.6°(0.06), 86.3°(0.06), 87.... | JVASP-182472 | 4.71 4.71 6.90
90 90 90
Ba 0.500 0.500 0.511
Ge 0.000 -0.000 0.046
Te -0.000 -0.000 0.444
Te 0.500 0.500 0.010 |
Below is a description of a material. | The chemical formula is: CaMn2Sb2.
The XRD pattern shows main peaks at: 11.6°(0.12), 23.2°(0.21), 23.9°(0.35), 26.6°(1.0), 33.5°(0.45), 41.9°(0.69), 43.0°(0.69), 48.5°(0.2), 50.3°(0.15), 54.7°(0.11), 61.6°(0.25), 65.2°(0.05), 66.0°(0.12), 67.5°(0.13), 71.3°(0.1), 76.6°(0.12), 77.3°(0.25), 81.3°(0.07).
Generate atomic s... | JVASP-15326 | 4.31 4.31 7.65
90 90 119
Ca 0.000 0.000 0.000
Mn 0.333 0.667 0.391
Mn 0.667 0.333 0.609
Sb 0.333 0.667 0.741
Sb 0.667 0.333 0.259 |
Below is a description of a material. | The chemical formula is: TaS.
The XRD pattern shows main peaks at: 26.6°(0.29), 31.5°(0.82), 41.7°(1.0), 54.7°(0.09), 56.1°(0.26), 63.1°(0.19), 64.5°(0.22), 65.8°(0.09), 72.2°(0.2), 82.2°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-4699 | 3.28 3.28 3.36
90 90 120
Ta 0.667 0.333 0.000
S 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Ge2S.
The XRD pattern shows main peaks at: 18.4°(1.0), 19.1°(0.2), 19.5°(0.18), 32.1°(0.72), 33.0°(0.1), 34.2°(0.3), 37.3°(0.59), 38.7°(0.37), 39.5°(0.35), 46.7°(0.07), 47.6°(0.24), 50.0°(0.38), 51.1°(0.32), 51.8°(0.29), 60.6°(0.1), 61.4°(0.16), 67.1°(0.08), 79.3°(0.12), 80.2°(0.14), 80.7°(0.08... | JVASP-139029 | 5.44 2.79 5.24
90 62 90
Ge -0.085 0.000 -0.027
Ge 0.021 0.000 0.421
S 0.464 0.000 0.006 |
Below is a description of a material. | The chemical formula is: FeSi2Tc.
The XRD pattern shows main peaks at: 26.7°(0.1), 30.9°(0.3), 44.3°(1.0), 55.0°(0.08), 64.4°(0.15), 73.2°(0.09), 81.5°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157029 | 4.09 4.09 4.09
60 60 60
Fe 0.250 0.250 0.250
Si 0.000 0.000 0.000
Si 0.500 0.500 0.500
Tc 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: VNi2.
The XRD pattern shows main peaks at: 43.8°(1.0), 51.1°(0.39), 75.1°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78517 | 2.53 3.57 4.38
114 106 90
V 0.000 0.000 0.000
Ni 0.668 0.668 0.336
Ni 0.332 0.332 0.664 |
Below is a description of a material. | The chemical formula is: Al4SiC4.
The XRD pattern shows main peaks at: 31.3°(0.89), 32.2°(0.26), 33.5°(0.21), 35.2°(0.23), 37.4°(0.66), 55.3°(1.0), 64.9°(0.09), 68.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-146968 | 3.32 3.32 21.95
90 90 120
Al 0.333 0.667 0.449
Al 0.667 0.333 0.949
Al 0.000 0.000 0.343
Al 0.000 0.000 0.843
Al 0.333 0.667 0.255
Al 0.667 0.333 0.755
Al 0.000 0.000 0.155
Al 0.000 0.000 0.655
Si 0.667 0.333 0.547
Si 0.333 0.667 0.047
C 0.333 0.667 0.364
C 0.667 0.333 0.864
C 0.000 0.000 0.503
C 0.000 0.000 0.003
C 0.... |
Below is a description of a material. | The chemical formula is: Al3Co2Pd.
The XRD pattern shows main peaks at: 9.4°(0.1), 18.9°(0.05), 28.5°(0.2), 31.6°(0.3), 37.1°(0.09), 43.1°(1.0), 45.3°(0.46), 54.4°(0.13), 66.0°(0.14), 82.1°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189346 | 2.83 2.83 9.39
90 90 90
Co 0.500 0.500 0.844
Co 0.500 0.500 0.156
Al 0.000 -0.000 -0.000
Al -0.000 0.000 0.690
Al 0.000 -0.000 0.310
Pd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: URh3.
The XRD pattern shows main peaks at: 22.1°(0.15), 31.5°(0.13), 38.8°(1.0), 45.1°(0.47), 50.8°(0.07), 56.1°(0.06), 65.7°(0.31), 79.0°(0.35), 83.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-7714 | 4.02 4.02 4.02
90 90 90
U 0.000 0.000 0.000
Rh 0.000 0.500 0.500
Rh 0.500 0.500 0.000
Rh 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Pm2IrOs.
The XRD pattern shows main peaks at: 36.2°(1.0), 52.2°(0.17), 65.2°(0.33), 76.9°(0.11), 88.1°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157474 | 4.96 4.96 4.96
60 60 60
Pm 0.000 0.000 0.000
Pm 0.500 0.500 0.500
Ir 0.250 0.250 0.250
Os 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: AsPAu.
The XRD pattern shows main peaks at: 24.6°(1.0), 28.5°(0.1), 40.7°(0.88), 48.2°(0.49), 59.0°(0.15), 64.9°(0.2), 74.1°(0.29), 79.5°(0.16), 88.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-75595 | 4.43 4.43 4.43
60 60 60
As 0.500 0.500 0.500
P 0.000 0.000 0.000
Au 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: TiNb2ZnH.
The XRD pattern shows main peaks at: 21.1°(0.06), 37.9°(1.0), 42.9°(0.18), 44.6°(0.32), 63.5°(0.2), 64.9°(0.09), 75.2°(0.13), 77.6°(0.24), 80.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187570 | 4.07 4.07 4.22
90 90 90
H 0.000 0.000 0.000
Nb 0.000 0.500 0.000
Nb 0.500 0.000 0.000
Zn 0.500 0.500 0.500
Ti 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: YSbPb2O6.
The XRD pattern shows main peaks at: 21.2°(0.09), 29.8°(0.23), 30.3°(1.0), 37.0°(0.06), 43.1°(0.25), 43.5°(0.13), 53.2°(0.21), 53.9°(0.26), 62.9°(0.07), 71.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-146965 | 5.91 5.91 10.25
73 73 59
Y 0.249 0.751 0.250
Y 0.751 0.249 0.750
Sb 0.000 0.500 0.000
Sb 0.500 0.000 0.500
Pb 0.644 0.092 0.126
Pb 0.908 0.356 0.374
Pb 0.356 0.908 0.874
Pb 0.092 0.644 0.626
O 0.360 0.329 0.882
O 0.671 0.640 0.618
O 0.815 0.882 0.349
O 0.118 0.185 0.151
O 0.185 0.118 0.651
O 0.304 0.890 0.417
O 0.696 0... |
Below is a description of a material. | The chemical formula is: Hf4AgPd.
The XRD pattern shows main peaks at: 36.4°(1.0), 39.5°(0.39), 57.0°(0.14), 69.6°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-103716 | 3.23 3.23 11.46
90 90 90
Hf 0.500 0.500 0.170
Hf 0.000 0.000 0.654
Hf 0.000 0.000 0.346
Hf 0.500 0.500 0.830
Ag 0.000 0.000 0.000
Pd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ag3Hg.
The XRD pattern shows main peaks at: 21.1°(0.08), 30.0°(0.06), 37.0°(1.0), 43.0°(0.49), 62.4°(0.3), 74.8°(0.33), 78.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37974 | 4.21 4.21 4.21
90 90 90
Ag 0.000 0.500 0.500
Ag 0.500 0.000 0.500
Ag 0.500 0.500 0.000
Hg 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba5Bi3.
The XRD pattern shows main peaks at: 10.0°(0.14), 20.7°(0.15), 22.7°(0.29), 26.5°(0.17), 28.6°(0.87), 28.9°(1.0), 30.2°(0.58), 36.9°(0.06), 38.3°(0.3), 42.1°(0.17), 43.9°(0.29), 46.2°(0.14), 50.9°(0.14), 56.2°(0.2), 56.9°(0.19).
Generate atomic structure description with lattice lengths... | JVASP-34927 | 10.26 10.26 7.85
90 90 120
Ba 0.333 0.667 0.000
Ba 0.667 0.333 0.500
Ba 0.667 0.333 0.000
Ba 0.333 0.667 0.500
Ba -0.000 0.255 0.750
Ba 0.255 0.255 0.250
Ba 0.745 0.000 0.250
Ba 0.255 -0.000 0.750
Ba 0.745 0.745 0.750
Ba 0.000 0.745 0.250
Bi 0.000 0.610 0.750
Bi 0.610 0.610 0.250
Bi 0.390 -0.000 0.250
Bi 0.610 0.000 0.... |
Below is a description of a material. | The chemical formula is: CuHClO.
The XRD pattern shows main peaks at: 16.3°(1.0), 21.0°(0.06), 32.1°(0.92), 32.9°(0.08), 35.9°(0.44), 39.9°(0.48), 43.6°(0.06), 46.4°(0.21), 50.2°(0.09), 52.6°(0.18), 54.5°(0.1), 56.9°(0.26), 62.2°(0.07), 67.0°(0.11), 68.5°(0.06), 72.2°(0.05).
Generate atomic structure description with l... | JVASP-29911 | 6.14 6.74 5.62
90 117 90
Cu 0.030 0.382 0.778
Cu 0.970 0.882 0.722
Cu 0.970 0.618 0.222
Cu 0.030 0.118 0.278
H 0.703 0.340 0.941
H 0.297 0.840 0.559
H 0.297 0.660 0.059
H 0.703 0.160 0.441
Cl 0.322 0.415 0.636
Cl 0.678 0.915 0.864
Cl 0.678 0.585 0.364
Cl 0.322 0.085 0.136
O 0.884 0.354 0.039
O 0.116 0.854 0.461
O 0.116... |
Below is a description of a material. | The chemical formula is: GaCo2Ni.
The XRD pattern shows main peaks at: 43.8°(1.0), 48.9°(0.18), 52.0°(0.29), 74.2°(0.19), 76.7°(0.08), 87.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14089 | 3.52 3.52 3.72
90 90 90
Ga 0.000 0.000 0.000
Co 0.000 0.500 0.500
Co 0.500 0.000 0.500
Ni 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: U3Si.
The XRD pattern shows main peaks at: 20.8°(0.27), 29.5°(0.16), 34.8°(0.08), 36.4°(1.0), 42.3°(0.45), 61.3°(0.28), 73.5°(0.28), 77.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91625 | 6.05 6.05 6.05
120 120 89
U 0.714 0.714 0.000
U 0.286 0.286 1.000
U 0.233 0.767 1.000
U 0.767 0.233 0.000
U 0.233 0.233 0.467
U 0.767 0.767 0.533
Si 0.250 0.750 0.500
Si 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Ba4Nb2O9.
The XRD pattern shows main peaks at: 10.6°(0.13), 20.1°(0.05), 27.4°(1.0), 29.8°(0.98), 36.6°(0.12), 40.9°(0.59), 43.2°(0.07), 47.8°(0.11), 51.4°(0.36), 52.9°(0.19), 53.4°(0.12), 57.9°(0.08), 61.9°(0.17), 68.9°(0.16), 74.5°(0.08), 76.8°(0.08), 84.5°(0.1), 85.7°(0.1).
Generate atomic s... | JVASP-166349 | 6.00 6.00 8.37
90 90 120
Ba -0.000 -0.000 0.500
Ba -0.000 -0.000 0.000
Ba 0.667 0.333 0.257
Ba 0.333 0.667 0.743
Nb 0.667 0.333 0.838
Nb 0.333 0.667 0.162
O 0.826 0.652 0.723
O 0.174 0.348 0.277
O 0.826 0.174 0.723
O 0.174 0.826 0.277
O 0.348 0.174 0.723
O 0.652 0.826 0.277
O 0.500 0.500 0.000
O -0.000 0.500 0.000
O 0.... |
Below is a description of a material. | The chemical formula is: ThAl8Cr4.
The XRD pattern shows main peaks at: 13.9°(0.85), 20.2°(0.83), 28.0°(0.46), 28.3°(1.0), 31.3°(0.44), 34.7°(0.58), 35.6°(0.07), 40.2°(0.98), 41.0°(0.87), 42.5°(0.15), 57.8°(0.14), 58.6°(0.1), 65.4°(0.14), 75.5°(0.07), 86.2°(0.07).
Generate atomic structure description with lattice leng... | JVASP-34168 | 5.04 6.86 6.86
82 68 68
Th 0.000 0.000 0.000
Al 0.726 0.774 0.774
Al 0.500 0.226 0.774
Al 0.500 0.774 0.226
Al 0.274 0.226 0.226
Al 0.656 0.344 0.344
Al 0.344 0.656 0.656
Al 0.000 0.344 0.656
Al -0.000 0.656 0.344
Cr -0.000 0.000 0.500
Cr 0.500 0.500 -0.000
Cr 0.000 0.500 -0.000
Cr 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Tl3FeF6.
The XRD pattern shows main peaks at: 17.2°(0.06), 28.3°(1.0), 34.9°(0.07), 40.5°(0.31), 50.2°(0.45), 58.6°(0.18), 66.4°(0.23), 73.7°(0.06), 80.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106997 | 6.30 6.30 6.30
60 60 60
Tl 0.250 0.250 0.250
Tl 0.750 0.750 0.750
Tl 0.500 0.500 0.500
Fe 0.000 0.000 0.000
F 0.789 0.211 0.211
F 0.211 0.789 0.789
F 0.211 0.789 0.211
F 0.789 0.211 0.789
F 0.211 0.211 0.789
F 0.789 0.789 0.211 |
Below is a description of a material. | The chemical formula is: HfZnAu2.
The XRD pattern shows main peaks at: 23.4°(0.06), 27.1°(0.07), 38.7°(1.0), 55.9°(0.17), 70.1°(0.34), 83.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40006 | 4.65 4.65 4.65
60 60 60
Hf 0.250 0.250 0.250
Zn 0.750 0.750 0.750
Au 0.500 0.500 0.500
Au 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba3Ta2MnO9.
The XRD pattern shows main peaks at: 17.5°(0.06), 21.4°(0.06), 30.5°(1.0), 43.6°(0.31), 54.2°(0.35), 63.3°(0.11), 72.0°(0.15), 80.3°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-172454 | 5.86 5.86 7.21
90 90 120
Ba -0.000 -0.000 0.000
Ba 0.667 0.333 0.338
Ba 0.333 0.667 0.662
Ta 0.667 0.333 0.827
Ta 0.333 0.667 0.173
Mn -0.000 -0.000 0.500
O 0.827 0.654 0.679
O 0.173 0.346 0.321
O 0.827 0.173 0.679
O 0.173 0.827 0.321
O 0.346 0.173 0.679
O 0.654 0.827 0.321
O 0.500 0.500 0.000
O -0.000 0.500 0.000
O 0.... |
Below is a description of a material. | The chemical formula is: H4N2O3.
The XRD pattern shows main peaks at: 16.2°(0.89), 21.7°(0.81), 24.1°(0.72), 32.8°(1.0), 34.4°(0.55), 35.0°(0.76), 36.7°(0.93), 38.2°(0.22), 39.6°(0.1), 43.2°(0.18), 44.2°(0.08), 45.7°(0.21), 46.8°(0.09), 49.9°(0.22), 53.9°(0.1), 56.4°(0.06), 57.6°(0.08), 60.7°(0.11), 75.2°(0.07), 77.8°(... | JVASP-31934 | 3.06 5.52 5.52
84 92 87
H 0.195 0.380 0.532
H 0.805 0.532 0.380
H 0.974 0.207 0.988
H 0.026 0.988 0.207
N -0.000 0.018 0.018
N 0.500 0.733 0.733
O -0.000 0.386 0.386
O 0.527 0.650 0.945
O 0.473 0.945 0.650 |
Below is a description of a material. | The chemical formula is: CoCl2O6.
The XRD pattern shows main peaks at: 16.0°(1.0), 17.5°(0.8), 21.5°(0.07), 22.3°(0.86), 32.3°(0.07), 34.2°(0.71), 34.9°(0.38), 37.2°(0.11), 38.6°(0.15), 41.4°(0.16), 42.8°(0.08), 44.8°(0.13), 45.5°(0.28), 50.0°(0.19), 50.5°(0.12), 52.3°(0.17), 56.6°(0.11), 57.8°(0.09), 63.4°(0.15), 68.2... | JVASP-90001 | 6.09 6.09 7.08
50 50 46
Co 0.000 0.000 0.000
Cl 0.746 0.746 0.160
Cl 0.254 0.254 0.840
O 0.209 0.673 0.252
O 0.673 0.209 0.252
O 0.791 0.327 0.748
O 0.327 0.791 0.748
O 0.628 0.628 0.753
O 0.372 0.372 0.247 |
Below is a description of a material. | The chemical formula is: AlSiRu2.
The XRD pattern shows main peaks at: 30.2°(0.45), 43.2°(1.0), 53.6°(0.12), 62.8°(0.15), 71.2°(0.15), 79.3°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189405 | 4.19 4.19 4.19
60 60 60
Ru 0.250 0.250 0.250
Ru 0.750 0.750 0.750
Si 0.500 0.500 0.500
Al -0.000 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: Tm2Ga8Fe.
The XRD pattern shows main peaks at: 16.0°(0.06), 21.2°(0.23), 31.2°(0.09), 32.3°(0.12), 34.3°(0.53), 38.9°(1.0), 40.6°(0.22), 43.1°(0.55), 44.7°(0.08), 48.5°(0.05), 54.9°(0.06), 60.8°(0.25), 62.6°(0.17), 73.4°(0.12), 76.3°(0.24), 77.4°(0.14).
Generate atomic structure description wit... | JVASP-53263 | 4.19 4.19 11.10
90 90 90
Tm 0.000 0.000 0.694
Tm 0.000 0.000 0.306
Ga 0.500 0.000 0.884
Ga 0.500 0.500 0.305
Ga 0.500 0.000 0.116
Ga 0.000 0.500 0.884
Ga 0.000 0.500 0.116
Ga 0.000 0.500 0.500
Ga 0.500 0.500 0.695
Ga 0.500 0.000 0.500
Fe 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaTaPt2.
The XRD pattern shows main peaks at: 11.2°(0.53), 28.9°(0.09), 34.2°(0.09), 35.1°(1.0), 37.9°(0.67), 39.6°(0.11), 43.8°(0.33), 51.9°(0.12), 54.0°(0.17), 54.7°(0.21), 66.0°(0.05), 66.6°(0.29), 72.5°(0.15), 80.4°(0.11), 81.0°(0.07).
Generate atomic structure description with lattice leng... | JVASP-65491 | 3.36 3.36 7.87
90 90 90
Ba 0.500 0.500 0.000
Ta 0.500 0.500 0.500
Pt 0.000 0.000 0.323
Pt 0.000 0.000 0.677 |
Below is a description of a material. | The chemical formula is: La4Se3O4.
The XRD pattern shows main peaks at: 24.8°(0.55), 29.7°(1.0), 30.9°(0.58), 34.3°(0.37), 36.5°(0.06), 39.0°(0.12), 41.0°(0.15), 42.2°(0.1), 44.1°(0.2), 46.0°(0.24), 48.4°(0.11), 51.2°(0.16), 52.4°(0.15), 57.0°(0.14), 58.0°(0.14), 61.8°(0.09), 62.6°(0.06), 70.3°(0.06), 72.2°(0.08).
Gene... | JVASP-96921 | 4.11 6.91 8.57
90 90 107
La 0.686 0.371 0.763
La 0.686 0.371 0.237
La 0.017 0.034 0.500
La 0.000 0.000 0.000
Se 0.358 0.716 0.351
Se 0.358 0.716 0.649
Se 0.312 0.624 0.000
O 0.616 0.232 0.500
O 0.588 0.175 0.000
O 0.090 0.179 0.756
O 0.090 0.179 0.244 |
Below is a description of a material. | The chemical formula is: LiTi4O8.
The XRD pattern shows main peaks at: 18.2°(1.0), 35.4°(0.27), 43.1°(0.79), 57.2°(0.07), 62.2°(0.22), 62.9°(0.21), 78.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-52513 | 5.91 5.91 5.91
60 60 60
Li 0.500 0.500 0.500
Ti -0.000 0.000 0.500
Ti -0.000 0.500 -0.000
Ti 0.500 -0.000 0.000
Ti 0.000 0.000 0.000
O 0.761 0.761 0.211
O 0.761 0.211 0.761
O 0.789 0.239 0.239
O 0.765 0.765 0.765
O 0.235 0.235 0.235
O 0.211 0.761 0.761
O 0.239 0.789 0.239
O 0.239 0.239 0.789 |
Below is a description of a material. | The chemical formula is: POF3.
The XRD pattern shows main peaks at: 19.5°(0.25), 24.8°(1.0), 30.4°(0.19), 34.2°(0.1), 37.5°(0.21), 39.6°(0.2), 42.6°(0.09), 50.7°(0.23), 55.7°(0.12), 58.8°(0.06), 71.9°(0.09), 73.2°(0.06), 77.3°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and at... | JVASP-150734 | 5.25 5.25 5.88
90 89 120
P 0.667 0.333 0.687
P 0.333 0.667 0.313
O 0.667 0.333 0.439
O 0.333 0.667 0.561
F 0.818 0.637 0.804
F 0.363 0.182 0.804
F 0.818 0.182 0.804
F 0.637 0.818 0.196
F 0.182 0.363 0.196
F 0.182 0.818 0.196 |
Below is a description of a material. | The chemical formula is: Rb2MnI4.
The XRD pattern shows main peaks at: 22.0°(0.09), 25.2°(1.0), 26.9°(0.1), 27.6°(0.48), 28.7°(0.53), 33.1°(0.15), 34.9°(0.22), 38.8°(0.08), 40.8°(0.07), 42.2°(0.28), 43.5°(0.14), 44.8°(0.19), 48.9°(0.1), 52.1°(0.18), 58.0°(0.1).
Generate atomic structure description with lattice lengths... | JVASP-121846 | 8.09 7.71 10.28
70 90 90
Rb 0.750 0.797 0.541
Rb 0.250 0.203 0.459
Rb 0.750 0.716 0.082
Rb 0.250 0.284 0.918
Mn 0.750 0.206 0.711
Mn 0.250 0.794 0.289
I 0.750 0.379 0.435
I 0.250 0.621 0.565
I 0.993 0.026 0.225
I 0.007 -0.026 0.775
I 0.493 -0.026 0.775
I 0.507 0.026 0.225
I 0.750 0.420 0.868
I 0.250 0.580 0.132 |
Below is a description of a material. | The chemical formula is: BePRu2.
The XRD pattern shows main peaks at: 18.3°(1.0), 27.3°(0.08), 36.6°(0.68), 37.1°(0.33), 41.2°(0.48), 52.7°(0.23), 53.1°(0.39), 56.2°(0.18), 66.2°(0.19), 77.7°(0.08), 89.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-77560 | 9.69 5.44 5.44
37 26 26
Be 0.000 0.000 0.000
P 0.500 -0.000 -0.000
Ru 0.738 0.000 0.000
Ru 0.262 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: SiRh.
The XRD pattern shows main peaks at: 21.1°(0.11), 27.9°(0.3), 31.5°(0.83), 32.0°(0.36), 35.5°(0.08), 43.0°(0.44), 43.4°(0.33), 45.5°(1.0), 51.0°(0.07), 51.7°(0.21), 58.2°(0.15), 62.1°(0.07), 66.9°(0.06), 67.8°(0.17), 74.0°(0.06), 75.0°(0.15), 75.8°(0.14), 76.5°(0.09), 76.9°(0.11), 85.8°(0... | JVASP-92036 | 3.17 5.59 6.39
90 90 90
Si 0.750 0.314 0.060
Si 0.750 0.814 0.440
Si 0.250 0.686 0.940
Si 0.250 0.186 0.560
Rh 0.750 0.497 0.703
Rh 0.750 0.997 0.797
Rh 0.250 0.503 0.297
Rh 0.250 0.003 0.203 |
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